methyl 3-{2-[2-chloro-4-(trifluoromethyl)pyrimidine-5-amido]-4-(trifluoromethyl)phenoxy}thiophene-2-carboxylate

• ChemBase ID: 95775
• Molecular Formular: C19H10ClF6N3O4S
• Molecular Mass: 525.8088192
• Monoisotopic Mass: 524.99847382
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)Nc1c(ccc(c1)C(F)(F)F)Oc1c(C(=O)OC)scc1)Cl
• Canonical SMILES: COC(=O)c1sccc1Oc1ccc(cc1NC(=O)c1cnc(nc1C(F)(F)F)Cl)C(F)(F)F
• InChI: InChI=1S/C19H10ClF6N3O4S/c1-32-16(31)13-12(4-5-34-13)33-11-3-2-8(18(21,22)23)6-10(11)28-15(30)9-7-27-17(20)29-14(9)19(24,25)26/h2-7H,1H3,(H,28,30)
• InChIKey: FFWVURFLGXXZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{2-[2-chloro-4-(trifluoromethyl)pyrimidine-5-amido]-4-(trifluoromethyl)phenoxy}thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-{2-[2-chloro-4-(trifluoromethyl)pyrimidine-5-amido]-4-(trifluoromethyl)phenoxy}thiophene-2-carboxylate
• Synonyms: methyl 3-[2-({[2-chloro-4-(trifluoromethyl)pyrimidin-5-yl]carbonyl}amino)-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

Database IDs

• MDL Number: MFCD01763650
• PubChem SID: 162082424
• PubChem CID: 2780371

CALCULATED PROPERTIES

• Acid pKa: 8.311135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.6077266
• LogD (pH = 7.4): 5.560745
• Log P: 5.6083636
• Molar Refractivity: 110.4858 cm^3
• Polarizability: 39.544727 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false