2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid

• ChemBase ID: 5607
• Molecular Formular: C20H10F7NO4
• Molecular Mass: 461.2865224
• Monoisotopic Mass: 461.04980535
• SMILES: OC(=O)C1=C(C=CC1)C(=O)Nc1c(F)c(F)c(c(F)c1F)c1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(C1=C(CC=C1)C(=O)O)Nc1c(F)c(F)c(c(c1F)F)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
• InChIKey: ULMUPVXFUDHRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid
• IUPAC Traditional name: 2-({2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl}carbamoyl)cyclopenta-1,3-diene-1-carboxylic acid
• Synonyms: 2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID

Database IDs

• PubChem SID: 99444449; 160969035
• PubChem CID: 46937112

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.563649
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6143112
• LogD (pH = 7.4): 1.9426538
• Log P: 5.452554
• Molar Refractivity: 94.586 cm^3
• Polarizability: 35.73504 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.97
• LOG S: -4.51
• Solubility (Water): 1.43e-02 g/l

DETAILS

DrugBank - DB07978

Drug information: experimental