3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase ID: 352908
• Molecular Formular: C21H21F4N3O2
• Molecular Mass: 423.4039528
• Monoisotopic Mass: 423.15698981
• SMILES: C(C(F)(F)F)(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(F)cc1)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCC1(CCC(=O)N1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21F4N3O2/c22-15-6-4-14(5-7-15)13-20(11-9-18(30)28-20)10-8-17(29)27-19(21(23,24)25)16-3-1-2-12-26-16/h1-7,12,19H,8-11,13H2,(H,27,29)(H,28,30)
• InChIKey: YXDYLLUIWFCAMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• Synonyms: 3-[2-(4-fluorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.791394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7271113
• LogD (pH = 7.4): 2.720086
• Log P: 2.7354786
• Molar Refractivity: 100.7885 cm^3
• Polarizability: 38.14945 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.32
• LOG S: -3.9
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 7