methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate

• ChemBase ID: 458856
• Molecular Formular: C25H23F3N2O4
• Molecular Mass: 472.4563296
• Monoisotopic Mass: 472.16099189
• SMILES: C(c1cc(C(=O)Nc2cc(C(=O)OC)cc(c2)CNC(=O)[C@H]2[C@H]3C=C[C@@H](C2)C3)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)c1cc(CNC(=O)[C@@H]2C[C@H]3C[C@@H]2C=C3)cc(c1)NC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H23F3N2O4/c1-34-24(33)18-8-15(13-29-23(32)21-10-14-5-6-16(21)7-14)9-20(12-18)30-22(31)17-3-2-4-19(11-17)25(26,27)28/h2-6,8-9,11-12,14,16,21H,7,10,13H2,1H3,(H,29,32)(H,30,31)/t14-,16+,21-/m1/s1
• InChIKey: TVNKYWLJVNLMJZ-IVZHQMGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• IUPAC Traditional name: methyl 3-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylformamido]methyl}-5-[3-(trifluoromethyl)benzamido]benzoate
• Synonyms: methyl 3-({[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]amino}methyl)-5-{[3-(trifluoromethyl)benzoyl]amino}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.308395
• LogD (pH = 7.4): 4.30839
• Log P: 4.3083954
• Molar Refractivity: 122.5205 cm^3
• Polarizability: 44.523884 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.18
• LOG S: -7.46
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6