compound 8 [PMID: 22533316]   

GtoPdb Ligand ID: 6716

Compound class: Synthetic organic
Comment: The structure of this compound was taken from the article which describes its discovery [1]. PubChem CID 10138152 shows the non-chiral molecule.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 0
Rotatable bonds 13
Topological polar surface area 32.78
Molecular weight 440.27
XLogP 6.54
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES C=CCN(CCCCCC1CCC(CC1)N(C(=O)Oc1ccc(cc1)C(F)(F)F)C)C
Isomeric SMILES C=CCN(CCCCC[C@@H]1CC[C@H](CC1)N(C(=O)Oc1ccc(cc1)C(F)(F)F)C)C
InChI InChI=1S/C24H35F3N2O2/c1-4-17-28(2)18-7-5-6-8-19-9-13-21(14-10-19)29(3)23(30)31-22-15-11-20(12-16-22)24(25,26)27/h4,11-12,15-16,19,21H,1,5-10,13-14,17-18H2,2-3H3/t19-,21-
InChI Key QTPDFYJYCCDNKD-XUTJKUGGSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(trifluoromethyl)phenyl N-methyl-N-[(1s,4r)-4-{5-[methyl(prop-2-en-1-yl)amino]pentyl}cyclohexyl]carbamate
Database Links
ChEMBL Ligand CHEMBL1186073
GtoPdb PubChem SID 178103327
PubChem CID 10138152
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