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Details

Stereochemistry ABSOLUTE
Molecular Formula C28H31F7N4O2
Molecular Weight 588.5602
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2R,4S)-N-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL)-2-(4-FLUORO-2-METHYLPHENYL)-N-METHYL-4-(3-OXO-1-PIPERAZINYL)-1-PIPERIDINECARBOXAMIDE

SMILES

C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C2=C(C)C=C(F)C=C2)N3CCNC(=O)C3)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChIKey=ARORRZNCPONOJX-OUPRXKBMSA-N
InChI=1S/C28H31F7N4O2/c1-16-10-21(29)4-5-23(16)24-14-22(38-9-7-36-25(40)15-38)6-8-39(24)26(41)37(3)17(2)18-11-19(27(30,31)32)13-20(12-18)28(33,34)35/h4-5,10-13,17,22,24H,6-9,14-15H2,1-3H3,(H,36,40)/t17-,22+,24-/m1/s1

HIDE SMILES / InChI

Molecular Formula C28H31F7N4O2
Molecular Weight 588.5602
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 15:30:59 GMT 2023
Edited
by admin
on Sat Dec 16 15:30:59 GMT 2023
Record UNII
B8N69DA7CR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2R,4S)-N-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL)-2-(4-FLUORO-2-METHYLPHENYL)-N-METHYL-4-(3-OXO-1-PIPERAZINYL)-1-PIPERIDINECARBOXAMIDE
Systematic Name English
GSK-631832
Code English
CASOPITANT METABOLITE M12
Common Name English
GSK631832
Code English
1-PIPERIDINECARBOXAMIDE, N-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL)-2-(4-FLUORO-2-METHYLPHENYL)-N-METHYL-4-(3-OXO-1-PIPERAZINYL)-, (2R,4S)-
Systematic Name English
Code System Code Type Description
PUBCHEM
10175283
Created by admin on Sat Dec 16 15:30:59 GMT 2023 , Edited by admin on Sat Dec 16 15:30:59 GMT 2023
PRIMARY
FDA UNII
B8N69DA7CR
Created by admin on Sat Dec 16 15:30:59 GMT 2023 , Edited by admin on Sat Dec 16 15:30:59 GMT 2023
PRIMARY
CAS
921206-86-2
Created by admin on Sat Dec 16 15:30:59 GMT 2023 , Edited by admin on Sat Dec 16 15:30:59 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
after oral administration, at 1h
MAJOR
PLASMA