2-chloro-N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 96136
• Molecular Formular: C14H8Cl3F3N2O
• Molecular Mass: 383.5803296
• Monoisotopic Mass: 381.96543059
• SMILES: N(Cc1c(cccc1Cl)Cl)C(=O)c1c(ccnc1Cl)C(F)(F)F
• Canonical SMILES: Clc1cccc(c1CNC(=O)c1c(Cl)nccc1C(F)(F)F)Cl
• InChI: InChI=1S/C14H8Cl3F3N2O/c15-9-2-1-3-10(16)7(9)6-22-13(23)11-8(14(18,19)20)4-5-21-12(11)17/h1-5H,6H2,(H,22,23)
• InChIKey: HFOIXIGJNQSPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[(2,6-dichlorophenyl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-chloro-N-(2,6-dichlorobenzyl)-4-(trifluoromethyl)nicotinamide

Database IDs

• MDL Number: MFCD02180621
• PubChem SID: 162082785
• PubChem CID: 2781019

CALCULATED PROPERTIES

• Acid pKa: 9.365972
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4644694
• LogD (pH = 7.4): 4.4603863
• Log P: 4.4645224
• Molar Refractivity: 83.9382 cm^3
• Polarizability: 30.819426 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true