APREPITANT, (-)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H21F7N4O3
Molecular Weight	534.4267
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H](O[C@@H]1OCCN(CC2=NC(=O)NN2)[C@@H]1C3=CC=C(F)C=C3)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChIKey=ATALOFNDEOCMKK-KNMUDHKVSA-N

InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C23H21F7N4O3
Molecular Weight	534.4267
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 15:25:18 UTC 2023` Edited by `admin` on `Sat Dec 16 15:25:18 UTC 2023`
Record UNII	CV944ASG28
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

APREPITANT, (-)-

Common Name

English

3H-1,2,4-TRIAZOL-3-ONE, 5-(((2S,3R)-2-((1S)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)-3-(4-FLUOROPHENYL)-4-MORPHOLINYL)METHYL)-1,2-DIHYDRO-

Systematic Name

English

5-(((2S,3R)-2-((1S)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)-3-(4-FLUOROPHENYL)-4-MORPHOLINYL)METHYL)-1,2-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE

Systematic Name

English

APREPITANT RELATED COMPOUND B [USP IMPURITY]

Common Name

English

ENT-APREPITANT

Common Name

English

APREPITANT RELATED COMPOUND B [USP-RS]

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID40571744