N-[3-(dimethylcarbamoyl)-5-[({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)methyl]phenyl]pyridine-2-carboxamide

• ChemBase ID: 666333
• Molecular Formular: C26H27F3N4O2
• Molecular Mass: 484.5133896
• Monoisotopic Mass: 484.20861078
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC(Cc1cc(C(F)(F)F)ccc1)C)N(C)C
• Canonical SMILES: CC(Cc1cccc(c1)C(F)(F)F)NCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C
• InChI: InChI=1S/C26H27F3N4O2/c1-17(11-18-7-6-8-21(13-18)26(27,28)29)31-16-19-12-20(25(35)33(2)3)15-22(14-19)32-24(34)23-9-4-5-10-30-23/h4-10,12-15,17,31H,11,16H2,1-3H3,(H,32,34)
• InChIKey: UQAYQKWZFWILJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylcarbamoyl)-5-[({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)methyl]phenyl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[3-(dimethylcarbamoyl)-5-[({1-[3-(trifluoromethyl)phenyl]propan-2-yl}amino)methyl]phenyl]pyridine-2-carboxamide
• Synonyms: N-{3-[(dimethylamino)carbonyl]-5-[({1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}amino)methyl]phenyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.839643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3730323
• LogD (pH = 7.4): 2.865028
• Log P: 4.3972077
• Molar Refractivity: 130.9425 cm^3
• Polarizability: 47.947857 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.51
• LOG S: -5.26
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8