CI-966   

GtoPdb Ligand ID: 4612

Synonyms: CI 966 | CI966
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 49.77
Molecular weight 473.14
XLogP 4.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)C1=CCCN(C1)CCOC(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Isomeric SMILES OC(=O)C1=CCCN(C1)CCOC(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
InChI InChI=1S/C23H21F6NO3/c24-22(25,26)18-7-3-15(4-8-18)20(16-5-9-19(10-6-16)23(27,28)29)33-13-12-30-11-1-2-17(14-30)21(31)32/h2-10,20H,1,11-14H2,(H,31,32)
InChI Key CMHQDSBIBSKHFP-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
1-(2-{bis[4-(trifluoromethyl)phenyl]methoxy}ethyl)-1,2,5,6-tetrahydropyridine-3-carboxylic acid
Synonyms
CI 966 | CI966
Database Links
CAS Registry No. 110283-79-9 (source: Scifinder)
ChEMBL Ligand CHEMBL77287
GtoPdb PubChem SID 178101332
PubChem CID 198693
Search Google for chemical match using the InChIKey CMHQDSBIBSKHFP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone CMHQDSBIBSKHFP
Search UniChem for chemical match using the InChIKey CMHQDSBIBSKHFP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone CMHQDSBIBSKHFP
Wikipedia CI-966