U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C26H29F3N4O8
Molecular Weight 582.5257
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 5
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-(4-(4-(2-(2-OXO-3H-BENZIMIDAZOL-1-YL)ETHYL)PIPERAZIN-1-YL)-2-(TRIFLUOROMETHYL)PHENOXY)TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

O[C@@H]1[C@@H](O)[C@H](OC2=C(C=C(C=C2)N3CCN(CCN4C(=O)NC5=C4C=CC=C5)CC3)C(F)(F)F)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=STKFDOHMEUCRTP-QMDPOKHVSA-N
InChI=1S/C26H29F3N4O8/c27-26(28,29)15-13-14(5-6-18(15)40-24-21(36)19(34)20(35)22(41-24)23(37)38)32-10-7-31(8-11-32)9-12-33-17-4-2-1-3-16(17)30-25(33)39/h1-6,13,19-22,24,34-36H,7-12H2,(H,30,39)(H,37,38)/t19-,20-,21+,22-,24+/m0/s1

HIDE SMILES / InChI

Molecular Formula C26H29F3N4O8
Molecular Weight 582.5257
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 5 / 5
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 04:35:46 GMT 2025
Edited
by admin
on Wed Apr 02 04:35:46 GMT 2025
Record UNII
ZC7SGC7P97
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BI 404016 ZW
Preferred Name English
(2S,3S,4S,5R,6S)-3,4,5-TRIHYDROXY-6-(4-(4-(2-(2-OXO-3H-BENZIMIDAZOL-1-YL)ETHYL)PIPERAZIN-1-YL)-2-(TRIFLUOROMETHYL)PHENOXY)TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
FLIBANSERIN METABOLITE M26
Common Name English
Code System Code Type Description
PUBCHEM
156596732
Created by admin on Wed Apr 02 04:35:46 GMT 2025 , Edited by admin on Wed Apr 02 04:35:46 GMT 2025
PRIMARY
FDA UNII
ZC7SGC7P97
Created by admin on Wed Apr 02 04:35:46 GMT 2025 , Edited by admin on Wed Apr 02 04:35:46 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MAJOR