FR-172516

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H36F3N3O9.ClH
Molecular Weight	688.088
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

Cl.COC(=O)C1=C(C)NC(=C(C1C2=CC(=CC=C2OCCCCNC[C@H](O)COC3=CC=CC=C3C)[N+]([O-])=O)C(=O)OC)C(F)(F)F

InChI

InChIKey=CFAGKDAYSJRBCD-ZUUGHTOGSA-N

InChI=1S/C31H36F3N3O9.ClH/c1-18-9-5-6-10-23(18)46-17-21(38)16-35-13-7-8-14-45-24-12-11-20(37(41)42)15-22(24)26-25(29(39)43-3)19(2)36-28(31(32,33)34)27(26)30(40)44-4;/h5-6,9-12,15,21,26,35-36,38H,7-8,13-14,16-17H2,1-4H3;1H/t21-,26?;/m0./s1

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C31H36F3N3O9
Molecular Weight	651.6274
Charge	0
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	1 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:36:19 GMT 2025` Edited by `admin` on `Mon Mar 31 22:36:19 GMT 2025`
Record UNII	9455G34S68
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

FR-172516

Code

English

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-[2-[4-[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-, 3,5-dimethyl ester, hydrochloride

Preferred Name

English

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-[2-[4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-, dimethyl ester, monohydrochloride, [4(S)]-

Systematic Name

English

3,5-Dimethyl 1,4-dihydro-4-[2-[4-[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-3,5-pyridinedicarboxylate hydrochloride

Systematic Name

English

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-[2-[4-[[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]amino]butoxy]-5-nitrophenyl]-2-methyl-6-(trifluoromethyl)-, dimethyl ester, monohydrochloride

Systematic Name

English

FR172516

Code

English

Code System Code Type Description

CAS

188564-74-1

Created by admin on Mon Mar 31 22:36:19 GMT 2025 , Edited by admin on Mon Mar 31 22:36:19 GMT 2025

PRIMARY

PUBCHEM

9896310

Created by admin on Mon Mar 31 22:36:19 GMT 2025 , Edited by admin on Mon Mar 31 22:36:19 GMT 2025

PRIMARY

FDA UNII

9455G34S68

Created by admin on Mon Mar 31 22:36:19 GMT 2025 , Edited by admin on Mon Mar 31 22:36:19 GMT 2025

PRIMARY

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