N-ethyl-N-phenyl-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 96101
• Molecular Formular: C15H13F3N2O
• Molecular Mass: 294.2717296
• Monoisotopic Mass: 294.09799771
• SMILES: N(c1ccccc1)(C(=O)c1c(ccnc1)C(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)c1cnccc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H13F3N2O/c1-2-20(11-6-4-3-5-7-11)14(21)12-10-19-9-8-13(12)15(16,17)18/h3-10H,2H2,1H3
• InChIKey: MIJGJOSKJIWOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-phenyl-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-phenyl-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: N-ethyl-N-phenyl-4-(trifluoromethyl)nicotinamide

Database IDs

• MDL Number: MFCD02090000
• PubChem SID: 162082750
• PubChem CID: 2780966

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9439795
• LogD (pH = 7.4): 2.946153
• Log P: 2.9461806
• Molar Refractivity: 73.2728 cm^3
• Polarizability: 26.786686 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true