2,5-dichloro-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide

• ChemBase ID: 96710
• Molecular Formular: C14H8Cl2F3N3O
• Molecular Mass: 362.1340296
• Monoisotopic Mass: 360.99965191
• SMILES: N(C(=O)c1cc(cnc1Cl)Cl)C(=N)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: Clc1cnc(c(c1)C(=O)NC(=N)c1ccc(cc1)C(F)(F)F)Cl
• InChI: InChI=1S/C14H8Cl2F3N3O/c15-9-5-10(11(16)21-6-9)13(23)22-12(20)7-1-3-8(4-2-7)14(17,18)19/h1-6H,(H2,20,22,23)
• InChIKey: KQHJQBTWWKVBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2,5-dichloro-N-[4-(trifluoromethyl)benzenecarboximidoyl]pyridine-3-carboxamide
• Synonyms: N3-imino[4-(trifluoromethyl)phenyl]methyl-2,5-dichloronicotinamide

Database IDs

• MDL Number: MFCD00275120
• PubChem SID: 162083359
• PubChem CID: 2781954

CALCULATED PROPERTIES

• Acid pKa: 9.066911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7641377
• LogD (pH = 7.4): 3.7595415
• Log P: 3.767773
• Molar Refractivity: 92.3325 cm^3
• Polarizability: 29.597387 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true