1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

• ChemBase ID: 5671
• Molecular Formular: C19H14F3N3O2
• Molecular Mass: 373.3285696
• Monoisotopic Mass: 373.10381136
• SMILES: c1cc(C(F)(F)F)cc(c1)NC(=O)Nc1ccc(cc1)Oc1ccncc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1ccncc1
• InChI: InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)
• InChIKey: DDDLGNOZDKDSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• IUPAC Traditional name: 1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• Synonyms: 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA

Database IDs

• PubChem SID: 160969098; 99444514
• PubChem CID: 15942672

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.540976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8080454
• LogD (pH = 7.4): 4.2655196
• Log P: 4.2791185
• Molar Refractivity: 96.1104 cm^3
• Polarizability: 34.565094 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.95
• LOG S: -5.08
• Solubility (Water): 3.11e-03 g/l

DETAILS

DrugBank - DB08043

Drug information: experimental