1-((2-ETHYL-4-((E)-N-((4-(3-HYDROXYCYCLOHEXYL)-3-(TRIFLUOROMETHYL)PHENYL)METHOXY)-C-METHYL-CARBONIMIDOYL)PHENYL)METHYL)AZETIDINE-3-CARBOXYLIC ACID

Details

Stereochemistry	MIXED
Molecular Formula	C29H35F3N2O4
Molecular Weight	532.5944
Optical Activity	UNSPECIFIED
Defined Stereocenters	0 / 2
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure of 1-((2-ETHYL-4-((E)-N-((4-(3-HYDROXYCYCLOHEXYL)-3-(TRIFLUOROMETHYL)PHENYL)METHOXY)-C-METHYL-CARBONIMIDOYL)PHENYL)METHYL)AZETIDINE-3-CARBOXYLIC ACID

Structure Search

SMILES

CCC1=CC(=CC=C1CN2CC(C2)C(O)=O)C(\C)=N\OCC3=CC=C(C4CCCC(O)C4)C(=C3)C(F)(F)F

InChI

InChIKey=WTXQVRPNJQGYAO-DPNNOFEESA-N

InChI=1S/C29H35F3N2O4/c1-3-20-12-21(8-9-23(20)14-34-15-24(16-34)28(36)37)18(2)33-38-17-19-7-10-26(27(11-19)29(30,31)32)22-5-4-6-25(35)13-22/h7-12,22,24-25,35H,3-6,13-17H2,1-2H3,(H,36,37)/b33-18+

HIDE SMILES / InChI

Approval Year

Name

Type

Language

1-((2-ETHYL-4-((E)-N-((4-(3-HYDROXYCYCLOHEXYL)-3-(TRIFLUOROMETHYL)PHENYL)METHOXY)-C-METHYL-CARBONIMIDOYL)PHENYL)METHYL)AZETIDINE-3-CARBOXYLIC ACID

Systematic Name

English

SIPONIMOD METABOLITE M6

Common Name

English

Code System Code Type Description

FDA UNII

PC4SH8VA4V

Created by admin on Sat Dec 16 16:33:53 GMT 2023 , Edited by admin on Sat Dec 16 16:33:53 GMT 2023

PRIMARY

PUBCHEM

155928780

Created by admin on Sat Dec 16 16:33:53 GMT 2023 , Edited by admin on Sat Dec 16 16:33:53 GMT 2023

PRIMARY

PARENT (METABOLITE)


					RR6P8L282I

Siponimod

SUBSTANCE RECORD


					PC4SH8VA4V

1-((2-ETHYL-4-((E)-N-((4-(3-HYDROXYCYCLOHEXYL)-3-(TRIFLUOROMETHYL)PHENYL)METHOXY)-C-METHYL-CARBONIMIDOYL)PHENYL)METHYL)AZETIDINE-3-CARBOXYLIC ACID