6-chloro-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide

• ChemBase ID: 96688
• Molecular Formular: C14H9ClF3N3O
• Molecular Mass: 327.6889696
• Monoisotopic Mass: 327.03862426
• SMILES: N(C(=O)c1cnc(cc1)Cl)C(=N)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc(cn1)C(=O)NC(=N)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3N3O/c15-11-6-3-9(7-20-11)13(22)21-12(19)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H2,19,21,22)
• InChIKey: RKWKPPYHOVDVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
• Synonyms: N3-imino[4-(trifluoromethyl)phenyl]methyl-6-chloronicotinamide

Database IDs

• MDL Number: MFCD00662846
• PubChem SID: 162083337
• PubChem CID: 2781918

CALCULATED PROPERTIES

• Acid pKa: 10.313429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1569827
• LogD (pH = 7.4): 3.1631734
• Log P: 3.1637282
• Molar Refractivity: 87.5277 cm^3
• Polarizability: 27.589138 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true