6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide

• ChemBase ID: 4977
• Molecular Formular: C19H11ClF3N5O2
• Molecular Mass: 433.7711496
• Monoisotopic Mass: 433.05533696
• SMILES: n1cc(cnc1)NC(=O)c1c2c(ccc1Cl)c(no2)Nc1cccc(c1)C(F)(F)F
• Canonical SMILES: O=C(c1c(Cl)ccc2c1onc2Nc1cccc(c1)C(F)(F)F)Nc1cncnc1
• InChI: InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)
• InChIKey: FEGRQUWSKADGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide
• IUPAC Traditional name: 6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide
• Synonyms: 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide

Database IDs

• PubChem SID: 160968409; 99443797
• PubChem CID: 23658582

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.753066
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.041068
• LogD (pH = 7.4): 4.023418
• Log P: 4.04132
• Molar Refractivity: 105.6037 cm^3
• Polarizability: 38.44598 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.05
• LOG S: -3.99
• Solubility (Water): 4.40e-02 g/l

DETAILS

DrugBank - DB07326

Drug information: experimental