DE(ETHOXYCARBONYL)-2-HYDROXYETHOXYCARBONYL-TORCETRAPIB

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C26H25F9N2O5
Molecular Weight	616.4727
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of DE(ETHOXYCARBONYL)-2-HYDROXYETHOXYCARBONYL-TORCETRAPIB

Structure Search

SMILES

CC[C@@H]1C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)OC)C3=C(C=CC(=C3)C(F)(F)F)N1C(=O)OCCO

InChI

InChIKey=CISJAEWNKCDPLC-NQIIRXRSSA-N

InChI=1S/C26H25F9N2O5/c1-3-18-12-21(19-11-15(24(27,28)29)4-5-20(19)37(18)23(40)42-7-6-38)36(22(39)41-2)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h4-5,8-11,18,21,38H,3,6-7,12-13H2,1-2H3/t18-,21+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C26H25F9N2O5
Molecular Weight	616.4727
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:09:32 UTC 2023` Edited by `admin` on `Sat Dec 16 16:09:32 UTC 2023`
Record UNII	QD76GO5OT6
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

DE(ETHOXYCARBONYL)-2-HYDROXYETHOXYCARBONYL-TORCETRAPIB

Common Name

English

1(2H)-QUINOLINECARBOXYLIC ACID, 4-(((3,5-BIS(TRIFLUOROMETHYL)PHENYL)METHYL)(METHOXYCARBONYL)AMINO)-2-ETHYL-3,4-DIHYDRO-6-(TRIFLUOROMETHYL)-, 2-HYDROXYETHYL ESTER, (2R,4S)-

Systematic Name

English

2-HYDROXYETHYL (2R,4S)-4-(((3,5-BIS(TRIFLUOROMETHYL)PHENYL)METHYL)(METHOXYCARBONYL)AMINO)-2-ETHYL-3,4-DIHYDRO-6-(TRIFLUOROMETHYL)-1(2H)-QUINOLINECARBOXYLATE

Systematic Name

English

TORCETRAPIB METABOLITE M12

Common Name

English

Code System Code Type Description

FDA UNII

QD76GO5OT6

Created by admin on Sat Dec 16 16:09:32 UTC 2023 , Edited by admin on Sat Dec 16 16:09:32 UTC 2023

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CAS

262352-15-8

Created by admin on Sat Dec 16 16:09:32 UTC 2023 , Edited by admin on Sat Dec 16 16:09:32 UTC 2023

PRIMARY

PUBCHEM

11758507

Created by admin on Sat Dec 16 16:09:32 UTC 2023 , Edited by admin on Sat Dec 16 16:09:32 UTC 2023

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Related Record Type Details


					4N4457MV2U

TORCETRAPIB

PARENT -> METABOLITE

Comments:

Other peaks (M2, M6A and M6B, M7, M12, M13, M24, and M25) represented <2% of the dose

Qualification:

FECAL

Amount: