N-(3-ethoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 127273
• Molecular Formular: C20H21F3N2O2
• Molecular Mass: 378.3881496
• Monoisotopic Mass: 378.15551258
• SMILES: CCOc1cccc(c1)NC(=O)c1ccc(c(c1)C(F)(F)F)N1CCCC1
• Canonical 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)
• InChIKey: KLFVWQCQUXXLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(3-ethoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
• Synonyms: EPPTB

Database IDs

• PubChem SID: 162221594
• PubChem CID: 25175634
• Chemspider ID: 26387935
• Wikipedia Title: EPPTB

CALCULATED PROPERTIES

• Acid pKa: 12.050404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6559563
• LogD (pH = 7.4): 4.6559477
• Log P: 4.655957
• Molar Refractivity: 100.7466 cm^3
• Polarizability: 36.10248 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true