3-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)thiophene-2-carboxylic acid

• ChemBase ID: 5606
• Molecular Formular: C19H10F5NO4S
• Molecular Mass: 443.344016
• Monoisotopic Mass: 443.02506991
• SMILES: c1c(cc(c2cc(c(NC(=O)c3ccsc3C(=O)O)c(c2)F)F)cc1)OC(F)(F)F
• Canonical SMILES: Fc1cc(cc(c1NC(=O)c1ccsc1C(=O)O)F)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C19H10F5NO4S/c20-13-7-10(9-2-1-3-11(6-9)29-19(22,23)24)8-14(21)15(13)25-17(26)12-4-5-30-16(12)18(27)28/h1-8H,(H,25,26)(H,27,28)
• InChIKey: CGNHUSCKOHDSMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-({2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)thiophene-2-carboxylic acid
• Synonyms: 3-({[3,5-DIFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)THIOPHENE-2-CARBOXYLIC ACID

Database IDs

• PubChem SID: 160969034; 99444448
• PubChem CID: 15942658

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1681266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6862056
• LogD (pH = 7.4): 2.2074983
• Log P: 5.999336
• Molar Refractivity: 94.3769 cm^3
• Polarizability: 36.36679 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.73
• LOG S: -5.45
• Solubility (Water): 1.58e-03 g/l

DETAILS

DrugBank - DB07977

Drug information: experimental