N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide

• ChemBase ID: 312958
• Molecular Formular: C20H13F3N4O2S
• Molecular Mass: 430.4030296
• Monoisotopic Mass: 430.07113134
• SMILES: c1(ccc(cc1)c1ncnc(c1)Oc1cccc2c1nc(s2)NC(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)Nc1sc2c(n1)c(ccc2)Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H13F3N4O2S/c1-11(28)26-19-27-18-15(3-2-4-16(18)30-19)29-17-9-14(24-10-25-17)12-5-7-13(8-6-12)20(21,22)23/h2-10H,1H3,(H,26,27,28)
• InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
• IUPAC Traditional name: N-[4-({6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}oxy)-1,3-benzothiazol-2-yl]acetamide
• Synonyms: AMG-517

Database IDs

• CAS Number: 659730-32-2

CALCULATED PROPERTIES

• Acid pKa: 10.831182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1174836
• LogD (pH = 7.4): 5.1174364
• Log P: 5.1175904
• Molar Refractivity: 105.4215 cm^3
• Polarizability: 41.000885 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: TRPV

Product Information

• Salt Data: Free Base