3-(3-pentafluorophenoxyphenyl)-1-{4-[(4-{[(3-pentafluorophenoxyphenyl)carbamoyl]amino}phenyl)methyl]phenyl}urea

• ChemBase ID: 96273
• Molecular Formular: C39H22F10N4O4
• Molecular Mass: 800.600412
• Monoisotopic Mass: 800.1481374
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)c1cc(ccc1)NC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1cc(ccc1)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C39H22F10N4O4/c40-26-28(42)32(46)36(33(47)29(26)43)56-24-5-1-3-22(16-24)52-38(54)50-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)51-39(55)53-23-4-2-6-25(17-23)57-37-34(48)30(44)27(41)31(45)35(37)49/h1-14,16-17H,15H2,(H2,50,52,54)(H2,51,53,55)
• InChIKey: ZYSRVTFBIPNQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-pentafluorophenoxyphenyl)-1-{4-[(4-{[(3-pentafluorophenoxyphenyl)carbamoyl]amino}phenyl)methyl]phenyl}urea
• IUPAC Traditional name: 3-(3-pentafluorophenoxyphenyl)-1-{4-[(4-{[(3-pentafluorophenoxyphenyl)carbamoyl]amino}phenyl)methyl]phenyl}urea
• Synonyms: N-{4-[4-({[3-(2,3,4,5,6-pentafluorophenoxy)anilino]carbonyl}amino)benzyl]phenyl}-N'-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]urea

Database IDs

• MDL Number: MFCD00225614
• PubChem SID: 162082922
• PubChem CID: 2781240

CALCULATED PROPERTIES

• Acid pKa: 11.100658
• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): 10.783451
• LogD (pH = 7.4): 10.78337
• Log P: 10.783452
• Molar Refractivity: 190.4304 cm^3
• Polarizability: 67.238686 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false