dihydroxy(2H5)propyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate

• ChemBase ID: 168999
• Molecular Formular: C20H17F3N2O4
• Molecular Mass: 406.3551896
• Monoisotopic Mass: 406.11404169
• SMILES: c1ccc2c(c1C(F)(F)F)nccc2Nc1c(cccc1)C(=O)OCC(CO)O
• Canonical SMILES: OCC(COC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F)O
• InChI: InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
• InChIKey: APQPGQGAWABJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydroxy(^2H₅)propyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate
• IUPAC Traditional name: dihydroxy(^2H₅)propyl 2-{[8-(trifluoromethyl)quinolin-4-yl]amino}benzoate
• Synonyms: 2-[[8-(Trifluoromethyl)-4-quinolinyl]amino]benzoic Acid 2,3-Dihydroxypropyl-d5 Ester; N-[8-(Trifluoromethyl)-4-quinolyl]anthranilic Acid 2,3-Dihydroxypropyl-d5 Ester; 1-[N-[8-(Trifluoromethyl)-4-quinolyl]anthranilate]glycerol-d5; Diralgan-d5; Floctafenin-d5; Idalon-d5; Idarac-d5; Novodolan-d5; R 4138-d5; R 4318-d5; RU 15750-d5; Floctafenine-d5

Database IDs

• PubChem SID: 162263131
• PubChem CID: 71316765

CALCULATED PROPERTIES

• Acid pKa: 13.618175
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.9668634
• LogD (pH = 7.4): 4.420347
• Log P: 4.4317145
• Molar Refractivity: 98.7193 cm^3
• Polarizability: 38.068054 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F401702

Labelled Floctafenine (F401700). Floctafenine is an nonsteroidal antiinflammatory drug (NSAID) used in inflammatory disorders.

REFERENCES

• Tawakkol, M., et al.: Pharmazie, 36, 163 (1981)
• Sandouk, P., et al.: Ther. Drug Monit., 17, 544 (1981)
• Moussa, B., et al.: J. Pharm. Biomed. Anal., 23, 1045 (1981)