2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide

• ChemBase ID: 611792
• Molecular Formular: C13H14ClF3N2O2
• Molecular Mass: 322.7106696
• Monoisotopic Mass: 322.06959004
• SMILES: c1(C(=O)NCC2(CCNC2)O)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCC1(O)CNCC1
• InChI: InChI=1S/C13H14ClF3N2O2/c14-10-2-1-8(13(15,16)17)5-9(10)11(20)19-7-12(21)3-4-18-6-12/h1-2,5,18,21H,3-4,6-7H2,(H,19,20)
• InChIKey: JABCHGPICYOLSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide
• Synonyms: 2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.54
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3
• Log P: 1.15

JChem

• Molar Refractivity: 72.2845 cm^3
• Polarizability: 26.984228 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.140037
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.8864096
• LogD (pH = 7.4): -1.4794228
• Log P: 1.3469205