5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 570358
• Molecular Formular: C21H22F4N2O2
• Molecular Mass: 410.4051928
• Monoisotopic Mass: 410.16174083
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C(=O)CCC1CCNCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNCCC1CCC(=O)N1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C21H22F4N2O2/c22-17-6-3-4-15(12-17)13-26-11-10-18-8-9-20(28)27(18)14-16-5-1-2-7-19(16)29-21(23,24)25/h1-7,12,18,26H,8-11,13-14H2
• InChIKey: XLJWEZFCTRKFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-(2-{[(3-fluorophenyl)methyl]amino}ethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 5-{2-[(3-fluorobenzyl)amino]ethyl}-1-[2-(trifluoromethoxy)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2624948
• LogD (pH = 7.4): 2.4215245
• Log P: 4.42215
• Molar Refractivity: 96.9265 cm^3
• Polarizability: 38.10842 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -4.52
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8