U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C20H18F7NO2
Molecular Weight 437.3512
Optical Activity ( - )
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine, (2S,3S)-

SMILES

C[C@@H](O[C@@H]1OCCN[C@H]1C2=CC=C(F)C=C2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChIKey=AFBDSAJOMZYQAI-VQTKTOELSA-N
InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17+,18+/m1/s1

HIDE SMILES / InChI

Approval Year

Name Type Language
2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine, (2S,3S)-
Systematic Name English
(2S,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
Systematic Name English
Morpholine, 2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-, (2S,3S)-
Systematic Name English
Aprepitant M2 metabolite (1R, 2S, 3S)-isomer
Common Name English
Morpholine, 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-, [2S-[2α(S*),3β]]-
Systematic Name English
Code System Code Type Description
CAS
170902-80-4
Created by admin on Sat Dec 16 19:48:25 GMT 2023 , Edited by admin on Sat Dec 16 19:48:25 GMT 2023
PRIMARY
FDA UNII
6PLB5HJ98D
Created by admin on Sat Dec 16 19:48:25 GMT 2023 , Edited by admin on Sat Dec 16 19:48:25 GMT 2023
PRIMARY
PUBCHEM
22860726
Created by admin on Sat Dec 16 19:48:25 GMT 2023 , Edited by admin on Sat Dec 16 19:48:25 GMT 2023
PRIMARY