N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide

• ChemBase ID: 128900
• Molecular Formular: C18H24F2N2O
• Molecular Mass: 322.3927664
• Monoisotopic Mass: 322.18566984
• SMILES: C1CCCN1Cc1ccc(cc1F)C1(F)CC(C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)C1CC(C1)(F)c1ccc(c(c1)F)CN1CCCC1
• InChI: InChI=1S/C18H24F2N2O/c1-2-21-17(23)14-10-18(20,11-14)15-6-5-13(16(19)9-15)12-22-7-3-4-8-22/h5-6,9,14H,2-4,7-8,10-12H2,1H3,(H,21,23)
• InChIKey: SXMBKHYDZOCBMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
• IUPAC Traditional name: N-ethyl-3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxamide
• Synonyms: PF-03654746

Database IDs

• PubChem SID: 162223202
• PubChem CID: 16119086
• Wikipedia Title: PF-03654746

CALCULATED PROPERTIES

• Acid pKa: 14.02735
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24836373
• LogD (pH = 7.4): 1.5254929
• Log P: 2.4170718
• Molar Refractivity: 86.8911 cm^3
• Polarizability: 33.064808 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true