2-[(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine, (2R,3S)-

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-[(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine, (2R,3S)-

Structure Search

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-FJNPEDAXSA-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+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C20H18F7NO2
Molecular Weight	437.3512
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 19:47:17 GMT 2023` Edited by `admin` on `Sat Dec 16 19:47:17 GMT 2023`
Record UNII	GJ4PPE9PZS
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

2-[(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine, (2R,3S)-

Systematic Name

English

Aprepitant M2 metabolite (1S, 2R, 3S)-isomer

Common Name

English

(2R,3S)-2-[(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

Systematic Name

English

Morpholine, 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-, [2R-[2α(S*),3α]]-

Systematic Name

English

Morpholine, 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-, (2R,3S)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

22860713

Created by admin on Sat Dec 16 19:47:17 GMT 2023 , Edited by admin on Sat Dec 16 19:47:17 GMT 2023

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CAS

170729-79-0

Created by admin on Sat Dec 16 19:47:17 GMT 2023 , Edited by admin on Sat Dec 16 19:47:17 GMT 2023

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FDA UNII

GJ4PPE9PZS

Created by admin on Sat Dec 16 19:47:17 GMT 2023 , Edited by admin on Sat Dec 16 19:47:17 GMT 2023

PRIMARY