(1R,3S)-3-amino-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}cyclohexane-1-carboxamide

• ChemBase ID: 404605
• Molecular Formular: C15H18F4N2O
• Molecular Mass: 318.3098328
• Monoisotopic Mass: 318.13552609
• SMILES: C(c1cc(cc(c1)CNC(=O)[C@H]1C[C@@H](N)CCC1)F)(F)(F)F
• Canonical SMILES: N[C@H]1CCC[C@H](C1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F4N2O/c16-12-5-9(4-11(7-12)15(17,18)19)8-21-14(22)10-2-1-3-13(20)6-10/h4-5,7,10,13H,1-3,6,8,20H2,(H,21,22)/t10-,13+/m1/s1
• InChIKey: OOZVMAVANAQWMP-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-amino-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: (1R,3S)-3-amino-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}cyclohexane-1-carboxamide
• Synonyms: (1R*,3S*)-3-amino-N-[3-fluoro-5-(trifluoromethyl)benzyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.240974
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.4662099
• LogD (pH = 7.4): -0.062303003
• Log P: 2.5583131
• Molar Refractivity: 74.6945 cm^3
• Polarizability: 27.921104 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.57
• LOG S: -2.86
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4