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

• ChemBase ID: 549587
• Molecular Formular: C24H23F3N4O2
• Molecular Mass: 456.4602296
• Monoisotopic Mass: 456.17731066
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1cc(C(F)(F)F)ccc1)N(C)C
• Canonical SMILES: O=C(c1cc(CNCc2cccc(c2)C(F)(F)F)cc(c1)NC(=O)c1ccccn1)N(C)C
• InChI: InChI=1S/C24H23F3N4O2/c1-31(2)23(33)18-10-17(12-20(13-18)30-22(32)21-8-3-4-9-29-21)15-28-14-16-6-5-7-19(11-16)24(25,26)27/h3-13,28H,14-15H2,1-2H3,(H,30,32)
• InChIKey: RNAKRDBUOHGELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.838903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2717857
• LogD (pH = 7.4): 3.0039842
• Log P: 3.6919713
• Molar Refractivity: 121.7687 cm^3
• Polarizability: 44.36058 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -6.12
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7