N-(4-tert-butylphenyl)-2,6-dichloro-5-fluoropyridine-3-carboxamide

• ChemBase ID: 96746
• Molecular Formular: C16H15Cl2FN2O
• Molecular Mass: 341.2075032
• Monoisotopic Mass: 340.05454669
• SMILES: n1c(c(cc(c1Cl)F)C(=O)Nc1ccc(cc1)C(C)(C)C)Cl
• Canonical SMILES: O=C(c1cc(F)c(nc1Cl)Cl)Nc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H15Cl2FN2O/c1-16(2,3)9-4-6-10(7-5-9)20-15(22)11-8-12(19)14(18)21-13(11)17/h4-8H,1-3H3,(H,20,22)
• InChIKey: IHJDCVOXUAIONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butylphenyl)-2,6-dichloro-5-fluoropyridine-3-carboxamide
• IUPAC Traditional name: N-(4-tert-butylphenyl)-2,6-dichloro-5-fluoropyridine-3-carboxamide
• Synonyms: N-[4-(tert-butyl)phenyl]-2,6-dichloro-5-fluoronicotinamide

Database IDs

• MDL Number: MFCD01765459
• PubChem SID: 162083395
• PubChem CID: 737291

CALCULATED PROPERTIES

• Acid pKa: 11.148882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.183659
• LogD (pH = 7.4): 5.1835866
• Log P: 5.18366
• Molar Refractivity: 90.0491 cm^3
• Polarizability: 32.9655 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false