3,3,3-trifluoro-N-({1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase ID: 649130
• Molecular Formular: C16H20F4N2O
• Molecular Mass: 332.3364128
• Monoisotopic Mass: 332.15117615
• SMILES: C(CC(=O)NCC1CN(Cc2cc(c(cc2)C)F)CC1)(F)(F)F
• Canonical SMILES: O=C(CC(F)(F)F)NCC1CCN(C1)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H20F4N2O/c1-11-2-3-12(6-14(11)17)9-22-5-4-13(10-22)8-21-15(23)7-16(18,19)20/h2-3,6,13H,4-5,7-10H2,1H3,(H,21,23)
• InChIKey: INZNAVOBVWEUKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-({1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-({1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• Synonyms: 3,3,3-trifluoro-N-{[1-(3-fluoro-4-methylbenzyl)pyrrolidin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.625408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.041067053
• LogD (pH = 7.4): 1.7266358
• Log P: 2.723342
• Molar Refractivity: 80.3615 cm^3
• Polarizability: 29.677364 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -3.87
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5