TTA-A2   Click here for help

GtoPdb Ligand ID: 7724

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 51.22
Molecular weight 378.16
XLogP 4.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(NC(c1ccc(cn1)OCC(F)(F)F)C)Cc1ccc(cc1)C1CC1
Isomeric SMILES O=C(N[C@@H](c1ccc(cn1)OCC(F)(F)F)C)Cc1ccc(cc1)C1CC1
InChI InChI=1S/C20H21F3N2O2/c1-13(18-9-8-17(11-24-18)27-12-20(21,22)23)25-19(26)10-14-2-4-15(5-3-14)16-6-7-16/h2-5,8-9,11,13,16H,6-7,10,12H2,1H3,(H,25,26)/t13-/m1/s1
InChI Key GEYDMBNDOVPFJL-CYBMUJFWSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-(4-cyclopropylphenyl)-N-[(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl]acetamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1684954
GtoPdb PubChem SID 223366057
PubChem CID 53317097
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