1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as n-acyl-phenylureas. These are urea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.

N-acyl-phenylureas

Organic compounds

Benzenoids

Benzene and substituted derivatives

N-phenylureas

Calculated Property

kind Value Source
logP 3.31 ALOGPS
logS -4.9 ALOGPS
Water Solubility 6.35e-03 g/l ALOGPS
logP 3.38 ChemAxon
IUPAC Name 1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid ChemAxon
Traditional IUPAC Name 1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid ChemAxon
Molecular Weight 455.815 ChemAxon
Monoisotopic Weight 455.085968369 ChemAxon
SMILES OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1 ChemAxon
Molecular Formula C20H17ClF3N3O4 ChemAxon
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) ChemAxon
InChIKey InChIKey=KAJJGOCSAXKXBD-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 98.74 ChemAxon
Refractivity 108.1 ChemAxon
Polarizability 40.96 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 3.25 ChemAxon
pKa (strongest basic) 4.41 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Glycogen phosphorylase, liver form : in Human