N-methyl-SSR504734   

GtoPdb Ligand ID: 4604

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 32.34
Molecular weight 410.14
XLogP 5.54
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES CN1CCCCC1C(c1ccccc1)NC(=O)c1cccc(c1Cl)C(F)(F)F
Isomeric SMILES CN1CCCC[C@H]1[C@H](c1ccccc1)NC(=O)c1cccc(c1Cl)C(F)(F)F
InChI InChI=1S/C21H22ClF3N2O/c1-27-13-6-5-12-17(27)19(14-8-3-2-4-9-14)26-20(28)15-10-7-11-16(18(15)22)21(23,24)25/h2-4,7-11,17,19H,5-6,12-13H2,1H3,(H,26,28)/t17-,19-/m0/s1
InChI Key XPXKFXNVIAOBEI-HKUYNNGSSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-chloro-N-[(S)-[(2S)-1-methylpiperidin-2-yl](phenyl)methyl]-3-(trifluoromethyl)benzamide
Database Links
ChEMBL Ligand CHEMBL1939495
GtoPdb PubChem SID 178101324
PubChem CID 11704260
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