EPPTB   Click here for help

GtoPdb Ligand ID: 5457

Synonyms: Ro 5212773 | Ro-5212773 | Ro5212773
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 7
Topological polar surface area 41.57
Molecular weight 378.16
XLogP 5.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOc1cccc(c1)NC(=O)c1ccc(c(c1)C(F)(F)F)N1CCCC1
Isomeric SMILES CCOc1cccc(c1)NC(=O)c1ccc(c(c1)C(F)(F)F)N1CCCC1
InChI InChI=1S/C20H21F3N2O2/c1-2-27-16-7-5-6-15(13-16)24-19(26)14-8-9-18(25-10-3-4-11-25)17(12-14)20(21,22)23/h5-9,12-13H,2-4,10-11H2,1H3,(H,24,26)
InChI Key KLFVWQCQUXXLOU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3-ethoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
Synonyms Click here for help
Ro 5212773 | Ro-5212773 | Ro5212773
Database Links Click here for help
CAS Registry No. 1110781-88-8
ChEMBL Ligand CHEMBL1669669
GtoPdb PubChem SID 178102107
PubChem CID 25175634
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EPPTB
Cat. No. 4518