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

• ChemBase ID: 96151
• Molecular Formular: C15H10Cl3F3N2O
• Molecular Mass: 397.6069096
• Monoisotopic Mass: 395.98108065
• SMILES: n1cc(c(cc1Cl)C(F)(F)F)C(=O)NCc1c(cc(cc1C)Cl)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(F)(F)F)C(=O)NCc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C15H10Cl3F3N2O/c1-7-2-8(16)3-12(17)9(7)5-23-14(24)10-6-22-13(18)4-11(10)15(19,20)21/h2-4,6H,5H2,1H3,(H,23,24)
• InChIKey: FNOFQMGWVGPBIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01566770
• PubChem SID: 162082800
• PubChem CID: 632358

CALCULATED PROPERTIES

• Acid pKa: 12.908708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9779434
• LogD (pH = 7.4): 4.977943
• Log P: 4.977944
• Molar Refractivity: 88.9794 cm^3
• Polarizability: 32.532925 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true