7-acetamido-1-[2-(pyridin-2-yl)ethyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 319939
• Molecular Formular: C26H24F3N5O2
• Molecular Mass: 495.4962696
• Monoisotopic Mass: 495.18820969
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NCCc3c(C(F)(F)F)cccc3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H24F3N5O2/c1-17(35)33-23-15-19(25(36)31-12-9-18-6-2-3-8-21(18)26(27,28)29)14-22-24(23)34(16-32-22)13-10-20-7-4-5-11-30-20/h2-8,11,14-16H,9-10,12-13H2,1H3,(H,31,36)(H,33,35)
• InChIKey: CXMIEAOCIVIWHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-acetamido-1-[2-(pyridin-2-yl)ethyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-acetamido-1-[2-(pyridin-2-yl)ethyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-(acetylamino)-1-[2-(2-pyridinyl)ethyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 2
• Log P: 4.08
• LOG S: -7.22

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.443859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1840935
• LogD (pH = 7.4): 3.5060785
• Log P: 3.5114748
• Molar Refractivity: 130.6775 cm^3
• Polarizability: 48.83816 Å^3
• Polar Surface Area: 88.91 Å^2