2-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-2-[2-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 418093
• Molecular Formular: C14H12F3N3O5
• Molecular Mass: 359.2573896
• Monoisotopic Mass: 359.07290516
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC(c1c(C(F)(F)F)cccc1)C(=O)O
• Canonical SMILES: O=C(NC(c1ccccc1C(F)(F)F)C(=O)O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C14H12F3N3O5/c15-14(16,17)8-4-2-1-3-7(8)11(12(23)24)19-9(21)6-20-10(22)5-18-13(20)25/h1-4,11H,5-6H2,(H,18,25)(H,19,21)(H,23,24)
• InChIKey: ORIBDMNYMUJZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,5-dioxoimidazolidin-1-yl)acetamido]-2-[2-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2-(2,5-dioxoimidazolidin-1-yl)acetamido][2-(trifluoromethyl)phenyl]acetic acid
• Synonyms: {[(2,5-dioxo-1-imidazolidinyl)acetyl]amino}[2-(trifluoromethyl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5853975
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9490137
• LogD (pH = 7.4): -3.3881814
• Log P: -0.039566446
• Molar Refractivity: 75.1625 cm^3
• Polarizability: 28.23008 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.2
• LOG S: -3.3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6