compound 7 [PMID: 22533316]   

GtoPdb Ligand ID: 6713

Compound class: Synthetic organic
Comment: The structure of this compound was taken from the article which describes its discovery [1]. PubChem CID 10127223 shows the non-chiral molecule.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 12
Topological polar surface area 53.01
Molecular weight 430.24
XLogP 4.55
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OCCN(CC1CCC(CC1)CCN(C(=O)Oc1ccc(cc1)C(F)(F)F)C)CC
Isomeric SMILES OCCN(C[C@@H]1CC[C@H](CC1)CCN(C(=O)Oc1ccc(cc1)C(F)(F)F)C)CC
InChI InChI=1S/C22H33F3N2O3/c1-3-27(14-15-28)16-18-6-4-17(5-7-18)12-13-26(2)21(29)30-20-10-8-19(9-11-20)22(23,24)25/h8-11,17-18,28H,3-7,12-16H2,1-2H3/t17-,18-
InChI Key MUXRZYNIEMIEAL-IYARVYRRSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-(trifluoromethyl)phenyl N-methyl-N-{2-[(1r,4r)-4-{[ethyl(2-hydroxyethyl)amino]methyl}cyclohexyl]ethyl}carbamate
Database Links
ChEMBL Ligand CHEMBL2219824
GtoPdb PubChem SID 178103324
PubChem CID 10127223
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