4-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 330160
• Molecular Formular: C27H23F4N3O2
• Molecular Mass: 497.4840328
• Monoisotopic Mass: 497.17263987
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(F)ccc2)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C27H23F4N3O2/c28-21-4-1-3-19(15-21)16-32-11-13-33(14-12-32)23-6-2-5-22-24(23)26(36)34(25(22)35)17-18-7-9-20(10-8-18)27(29,30)31/h1-10,15H,11-14,16-17H2
• InChIKey: HZFMEXLXWGQRBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 4-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• Synonyms: 4-[4-(3-fluorobenzyl)-1-piperazinyl]-2-[4-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.784647
• LogD (pH = 7.4): 5.181488
• Log P: 5.341759
• Molar Refractivity: 130.1055 cm^3
• Polarizability: 47.02445 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.79
• LOG S: -6.34
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5