N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide

• ChemBase ID: 668676
• Molecular Formular: C25H25F3N2O2
• Molecular Mass: 442.4734096
• Monoisotopic Mass: 442.18681271
• SMILES: N(C(=O)c1ccc(C(F)(F)F)cc1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1ccc(cc1)C(F)(F)F)Cc1ccncc1)C
• InChI: InChI=1S/C25H25F3N2O2/c1-18(2)17-32-23-9-3-19(4-10-23)15-30(16-20-11-13-29-14-12-20)24(31)21-5-7-22(8-6-21)25(26,27)28/h3-14,18H,15-17H2,1-2H3
• InChIKey: AXQUJRMYFZQVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
• Synonyms: N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)-4-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.357395
• LogD (pH = 7.4): 5.465373
• Log P: 5.4669924
• Molar Refractivity: 118.1792 cm^3
• Polarizability: 44.127453 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.83
• LOG S: -6.68
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7