N-(2,3,4-trifluorophenyl)-2-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}amino)acetamide hydrochloride

• ChemBase ID: 234182
• Molecular Formular: C16H12ClF6N3O2
• Molecular Mass: 427.7287992
• Monoisotopic Mass: 427.05222364
• SMILES: c1(c(c(ccc1NC(=O)CNCC(=O)Nc1c(c(c(cc1)F)F)F)F)F)F.Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1F)F)F)CNCC(=O)Nc1ccc(c(c1F)F)F.Cl
• InChI: InChI=1S/C16H11F6N3O2.ClH/c17-7-1-3-9(15(21)13(7)19)24-11(26)5-23-6-12(27)25-10-4-2-8(18)14(20)16(10)22;/h1-4,23H,5-6H2,(H,24,26)(H,25,27);1H
• InChIKey: ZBVVTTZXPYTNTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3,4-trifluorophenyl)-2-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}amino)acetamide hydrochloride
• IUPAC Traditional name: N-(2,3,4-trifluorophenyl)-2-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}amino)acetamide hydrochloride
• Synonyms: 2-({2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl}amino)-N-(2,3,4-trifluorophenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08445307
• PubChem SID: 164290092
• PubChem CID: 16243658

CALCULATED PROPERTIES

• Acid pKa: 11.144677
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1055142
• LogD (pH = 7.4): 2.3754277
• Log P: 2.4879036
• Molar Refractivity: 84.7156 cm^3
• Polarizability: 29.947824 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.837

Product Information

• Purity: 95%
• Salt Data: HCl