N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 559246
• Molecular Formular: C26H27F3N2O3
• Molecular Mass: 472.4993896
• Monoisotopic Mass: 472.19737739
• SMILES: C(c1cc(CC(=O)N(Cc2cc(OC(COC)C)ccc2)Cc2ccncc2)ccc1)(F)(F)F
• Canonical SMILES: COCC(Oc1cccc(c1)CN(C(=O)Cc1cccc(c1)C(F)(F)F)Cc1ccncc1)C
• InChI: InChI=1S/C26H27F3N2O3/c1-19(18-33-2)34-24-8-4-6-22(14-24)17-31(16-20-9-11-30-12-10-20)25(32)15-21-5-3-7-23(13-21)26(27,28)29/h3-14,19H,15-18H2,1-2H3
• InChIKey: XINSBZGNHGOQCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-({3-[(1-methoxypropan-2-yl)oxy]phenyl}methyl)-N-(pyridin-4-ylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-[3-(2-methoxy-1-methylethoxy)benzyl]-N-(4-pyridinylmethyl)-2-[3-(trifluoromethyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.462854
• LogD (pH = 7.4): 4.5708346
• Log P: 4.572454
• Molar Refractivity: 123.9487 cm^3
• Polarizability: 46.895702 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.46
• LOG S: -6.04
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 9