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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H35F7N4O3
Molecular Weight 632.6127
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

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

SMILES

C[C@@H](N(C)C(=O)N1CC[C@@H](C[C@@H]1C2=C(CO)C=C(F)C=C2)N3CCN(CC3)C(C)=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

InChI

InChIKey=VJNWTVJCKXZODG-BOVDGQEDSA-N
InChI=1S/C30H35F7N4O3/c1-18(20-12-22(29(32,33)34)15-23(13-20)30(35,36)37)38(3)28(44)41-7-6-25(40-10-8-39(9-11-40)19(2)43)16-27(41)26-5-4-24(31)14-21(26)17-42/h4-5,12-15,18,25,27,42H,6-11,16-17H2,1-3H3/t18-,25+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H35F7N4O3
Molecular Weight 632.6127
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 15:33:42 GMT 2023
Edited
by admin
on Sat Dec 16 15:33:42 GMT 2023
Record UNII
AN367FS2J5
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-PIPERIDINECARBOXAMIDE, 4-(4-ACETYL-1-PIPERAZINYL)-N-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHYL)-2-(4-FLUORO-2-(HYDROXYMETHYL)PHENYL)-N-METHYL-, (2R,4S)-
Systematic Name English
CASOPITANT METABOLITE M3
Common Name English
Code System Code Type Description
CAS
1189126-73-5
Created by admin on Sat Dec 16 15:33:42 GMT 2023 , Edited by admin on Sat Dec 16 15:33:42 GMT 2023
PRIMARY
PUBCHEM
155928922
Created by admin on Sat Dec 16 15:33:42 GMT 2023 , Edited by admin on Sat Dec 16 15:33:42 GMT 2023
PRIMARY
FDA UNII
AN367FS2J5
Created by admin on Sat Dec 16 15:33:42 GMT 2023 , Edited by admin on Sat Dec 16 15:33:42 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
after oral administration, at 1h
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