Aprepitant, (1S,2R,3S)-

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H21F7N4O3
Molecular Weight	534.4267
Optical Activity	( + )
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-OCCQLPPTSA-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

Approval Year

Name

Type

Language

(1S,2R,3S)-Aprepitant

Preferred Name

English

Aprepitant, (1S,2R,3S)-

Common Name

English

5-[[(2R,3S)-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

3H-1,2,4-Triazol-3-one, 5-[[(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-

Systematic Name

English

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-[2?(S*),3?]]-

Systematic Name

English

Code System Code Type Description

FDA UNII

83EH3H5ENW

Created by admin on Wed Apr 02 19:53:13 GMT 2025 , Edited by admin on Wed Apr 02 19:53:13 GMT 2025

PRIMARY

CAS

170902-81-5

Created by admin on Wed Apr 02 19:53:13 GMT 2025 , Edited by admin on Wed Apr 02 19:53:13 GMT 2025

PRIMARY

PUBCHEM

135934924

Created by admin on Wed Apr 02 19:53:13 GMT 2025 , Edited by admin on Wed Apr 02 19:53:13 GMT 2025

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SUBSTANCE RECORD


					83EH3H5ENW

Aprepitant, (1S,2R,3S)-