N-[3,5-bis(trifluoromethyl)benzenecarboximidoyl]-2-chloropyridine-4-carboxamide

• ChemBase ID: 96731
• Molecular Formular: C15H8ClF6N3O
• Molecular Mass: 395.6869392
• Monoisotopic Mass: 395.02600889
• SMILES: N(C(=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)NC(=N)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H8ClF6N3O/c16-11-5-7(1-2-24-11)13(26)25-12(23)8-3-9(14(17,18)19)6-10(4-8)15(20,21)22/h1-6H,(H2,23,25,26)
• InChIKey: KVRSNYYCFXLEPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)benzenecarboximidoyl]-2-chloropyridine-4-carboxamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)benzenecarboximidoyl]-2-chloropyridine-4-carboxamide
• Synonyms: N-[[3,5-bis(trifluoromethyl)phenyl](imino)methyl]-2-chloroisonicotinamide

Database IDs

• MDL Number: MFCD01313552
• PubChem SID: 162083380
• PubChem CID: 2781993

CALCULATED PROPERTIES

• Acid pKa: 11.625993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.039649
• LogD (pH = 7.4): 4.0415297
• Log P: 4.041577
• Molar Refractivity: 93.5014 cm^3
• Polarizability: 29.10697 Å^3
• Polar Surface Area: 65.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true