3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[2-(trifluoromethyl)phenyl]urea

• ChemBase ID: 516218
• Molecular Formular: C19H24F3N3O2
• Molecular Mass: 383.4079696
• Monoisotopic Mass: 383.18206168
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1c(C(F)(F)F)cccc1)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c1-24(11-13-10-17(26)25(12-13)14-6-2-3-7-14)18(27)23-16-9-5-4-8-15(16)19(20,21)22/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H,23,27)
• InChIKey: YEYHPPGANVLMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[2-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[2-(trifluoromethyl)phenyl]urea
• Synonyms: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-[2-(trifluoromethyl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.170979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6898077
• LogD (pH = 7.4): 2.689801
• Log P: 2.689808
• Molar Refractivity: 96.9728 cm^3
• Polarizability: 35.633083 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.07
• LOG S: -4.62
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5