1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

• ChemBase ID: 5045
• Molecular Formular: C20H17ClF3N3O4
• Molecular Mass: 455.8148896
• Monoisotopic Mass: 455.08596838
• SMILES: c1(c(cc(C(=O)NC(=O)Nc2cc(ccc2N2CCC(C(=O)O)CC2)F)c(c1)Cl)F)F
• Canonical SMILES: O=C(Nc1cc(F)ccc1N1CCC(CC1)C(=O)O)NC(=O)c1cc(F)c(cc1Cl)F
• InChI: InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)
• InChIKey: KAJJGOCSAXKXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid
• Synonyms: 1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 160968477; 99443867
• PubChem CID: 12148754

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.254614
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4411452
• LogD (pH = 7.4): 0.34237236
• Log P: 3.3758423
• Molar Refractivity: 108.0986 cm^3
• Polarizability: 39.082417 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.31
• LOG S: -4.86
• Solubility (Water): 6.35e-03 g/l

DETAILS

DrugBank - DB07396

Drug information: experimental