Aprepitant

Molecular Mass: 534.4 g/mol

Formula: C₂₃H₂₁F₇N₄O₃

Smiles: C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Synonymes:

Aprepitant, 170729-80-3, MK-869, MK-0869, Aponvie, Cinvanti, L-754030, ONO-7436, aprepitantum, 1NF15YR6UY, NSC-748825, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2-dihydro-1,2,4-triazol-3-one, DTXSID3049047, L-754,030, CHEBI:499361, DTXCID801021794, 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, 5-[[(2R,3S)-2-[(1R)-1-[3,5-BIS(Trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one, 3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one, 3H-1,2,4-Triazol-3-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-2,4-dihydro-, 3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholin-4-yl)methyl)-4,5-dihydro-1H-1,2,4-triazol-5-one, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholin-4-yl)methyl)-1,2-dihydro-1,2,4-triazol-3-one, RefChem:57104, A04AD12, MK869, 5-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-3H-1,2,4-Triazol-3-one, MK0517, L754030, L754,030, L 754,030, 677-636-6, Emend, 5-[2(R)-[1(R)-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]ETHOXY]-3(S)-(4-FLUOROPHENYL)MORPHOLIN-4-YLMETHYL]-3,4-DIHYDRO-2H-1,2,4-TRIAZOL-3-ONE, MFCD08277635, L 754030, CHEMBL1471, C23H21F7N4O3, 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one, 321125-94-4, 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one, Aprepitant [USAN], 3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-5(4H)-one, 5-[(2R,3S)-2-[(R)-1-(3,5-Bis-trifluoromethyl-phenyl)-ethoxy]-3-(4-fluoro-phenyl)-morpholin-4-ylmethyl]-2,4-dihydro-[1,2,4]triazol-3-one, 5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one, CAS-170729-80-3, Emend (TN), Aprepitant (MK-0869), MK 869, UNII-1NF15YR6UY, MK 0869, eMende, Aprepitant [USAN:INN:JAN], s1189, Aprepitant CRS, NCGC00181785-01, Cinvanti (TN), 5-[[(2R,3S)-2-[(R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholino]methyl]-1H-1,2,4-triazol-3(2H)-one, aprepitant, form I, Aponvie (TN), aprepitant, form II, MK0869, Aprepitant Impurity I, Aprepitant (Standard), APREPITANT [MI], APREPITANT [INN], APREPITANT [JAN], APREPITANT [VANDF], APREPITANT [MART.], APREPITANT [USP-RS], APREPITANT [WHO-DD], Aprepitant (JAN/USP/INN), MLS006011068, APREPITANT [EMA EPAR], SCHEMBL264924, SCHEMBL280611, Aprepitant - Bio-X trade mark, GTPL3490, orb1307556, SCHEMBL7117513, APREPITANT [ORANGE BOOK], APREPITANT [EP MONOGRAPH], EX-A212, APREPITANT [USP MONOGRAPH], GLXC-05008, HMS2090N12, HMS3714E16, HMS3884G05, ONO 7436, Tox21_113595, BDBM50220136, EBC-11285, EBC-27288, HY-10052R, NSC748825, AKOS015895498, AKOS015969344, Tox21_113595_1, CCG-220747, CCG-264854, CS-0487, DB00673, FA17962, NSC 748825, NCGC00181785-03, NCGC00181785-11, NCGC00181785-12, NCGC00344566-01, 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-Delta(2)-1,2,4-triazolin-5-one, 3-(((2R,3S)-3-(p-Fluorophenyl)-2-(((alphaR)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl)oxy)morpholino)methyl)-delta(sup 2)-1,2,4-triazolin-5-one, 5-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one, AS-14638, BA164216, HY-10052, SMR002530053, SY027654, Aprepitant (MK-0869, L-754030)?, A3135, Aprepitant,MK-0869, L-754030, Emend, C21555, D02968, EN300-761455, SBI-0654102.0001, AB01274775-01, AB01274775_02, AB01275535-01, F862381, SR-05000001531, SR-05000001531-1, BRD-K52827117-001-01-6, Z2937147473, Aprepitant, United States Pharmacopeia (USP) Reference Standard, 3-(((2R,3S)-3-(P-FLUOROPHENYL)-2-(((.ALPHA.R)-.ALPHA.-METHYL-3,5-BIS(TRIFLUOROMETHYL)BENZYL)OXY)MORPHOLINO)METHYL)-.DELTA.(SUP 2)-1,2,4-TRIAZOLIN-5-ONE., 3-[((2R,5-bis(trifluoromethyl)benzyl]oxy}morpholino)methyl]-.delta.2-1,2,4-triazolin-5-one, 3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)-1,4-oxazinan-4-ylmethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one, 3H-1,2,4-Triazol-3-one, 5-((2-(1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)-4-morpholinyl)methyl)-1,2-dihydro-, (2R-(2alpha(R*),3alpha))-, 3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-, rel-, 3H-1,2,4-Triazol-3-one,5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-,rel-, 3H-1,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-, 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one, 5-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-2H-1,2,4-triazol-3(4H)-one, 5-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol- 3-one, 5-{[(2R,3S)-2-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-1,2-dihydro-3H-1,2,4-triazol-3-one

Bioactivity: -

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
1-Butanol	285.45	-	6.763	[264]
1-Butanol	288.85	-	7.664	[264]
1-Butanol	293.25	-	8.985	[264]
1-Butanol	295.45	-	9.58	[264]
1-Butanol	298.15	-	10.31	[264]
1-Butanol	301.75	-	11.63	[264]
1-Butanol	303.75	-	12.68	[264]
1-Butanol	306.35	-	13.56	[264]
1-Butanol	308.85	-	14.85	[264]
1-Butanol	313.45	-	16.79	[264]
1-Butanol	317.45	-	19.17	[264]
1-Butanol	322.25	-	22.31	[264]
1-Propanol	283.75	-	9.19	[264]
1-Propanol	290.75	-	11.61	[264]
1-Propanol	294.75	-	13.35	[264]
1-Propanol	296.95	-	14.16	[264]
1-Propanol	298.55	-	14.76	[264]
1-Propanol	300.15	-	15.3	[264]
1-Propanol	303.05	-	17.11	[264]
1-Propanol	306.25	-	18.52	[264]
1-Propanol	308.75	-	20.09	[264]
1-Propanol	314.35	-	23.24	[264]
1-Propanol	318.35	-	25.87	[264]
1-Propanol	325.35	-	32.14	[264]
Acetone	284.75	-	37.89	[264]
Acetone	289.85	-	42.8	[264]
Acetone	291.45	-	44.07	[264]
Acetone	295.95	-	48.38	[264]
Acetone	299.85	-	52.14	[264]
Acetone	301.45	-	53.61	[264]
Acetone	303.75	-	56.16	[264]
Acetone	305.65	-	58.2	[264]
Acetone	307.55	-	60.34	[264]
Acetone	313.85	-	68.0	[264]
Acetone	317.75	-	73.63	[264]
Acetone	324.65	-	83.08	[264]
Acetonitrile	285.55	-	1.768	[264]
Acetonitrile	289.55	-	2.006	[264]
Acetonitrile	293.45	-	2.395	[264]
Acetonitrile	295.95	-	2.66	[264]
Acetonitrile	302.85	-	3.452	[264]
Acetonitrile	304.35	-	3.692	[264]
Acetonitrile	306.55	-	3.983	[264]
Acetonitrile	309.55	-	4.42	[264]
Acetonitrile	312.35	-	5.051	[264]
Acetonitrile	318.85	-	6.184	[264]
Acetonitrile	320.85	-	6.561	[264]
Acetonitrile	327.95	-	8.269	[264]
Ethanol	283.55	-	15.43	[264]
Ethanol	290.85	-	19.19	[264]
Ethanol	293.55	-	20.46	[264]
Ethanol	295.95	-	21.94	[264]
Ethanol	298.35	-	22.94	[264]
Ethanol	301.55	-	25.4	[264]
Ethanol	303.85	-	26.71	[264]
Ethanol	306.25	-	28.64	[264]
Ethanol	308.25	-	30.11	[264]
Ethanol	315.25	-	35.5	[264]
Ethanol	318.45	-	38.67	[264]
Ethanol	324.85	-	44.88	[264]
Methanol	284.45	-	41.96	[264]
Methanol	288.75	-	45.67	[264]
Methanol	292.15	-	49.6	[264]
Methanol	296.35	-	53.47	[264]
Methanol	298.45	-	55.57	[264]
Methanol	300.75	-	58.39	[264]
Methanol	302.65	-	64.9	[264]
Methanol	306.65	-	66.88	[264]
Methanol	308.45	-	74.02	[264]
Methanol	313.65	-	80.12	[264]
Methanol	318.25	-	87.09	[264]

Molecule 3D descriptors

Descriptor	Value
PMI1	3850.8958
PMI2	10585.7300
PMI3	11886.2890
NPR1	0.3240
NPR2	0.8906
RadiusOfGyration	4.9626
InertialShapeFactor	0.0002
Eccentricity	0.9461
Asphericity	0.3222
SpherocityIndex	0.3992
PBF	1.4026