N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide

• ChemBase ID: 467011
• Molecular Formular: C19H19F3N2O
• Molecular Mass: 348.3621696
• Monoisotopic Mass: 348.1449479
• SMILES: c1(C(=O)N(Cc2c(C(F)(F)F)cccc2)C)cc2c(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)CCCC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O/c1-24(12-14-7-2-4-8-16(14)19(20,21)22)18(25)15-10-13-6-3-5-9-17(13)23-11-15/h2,4,7-8,10-11H,3,5-6,9,12H2,1H3
• InChIKey: KPHXJGQMUFCJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[2-(trifluoromethyl)phenyl]methyl}-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-methyl-N-[2-(trifluoromethyl)benzyl]-5,6,7,8-tetrahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.3
• LOG S: -4.56
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 90.4176 cm^3
• Polarizability: 33.047657 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9393015
• LogD (pH = 7.4): 3.9814901
• Log P: 3.9820576