3-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl](methyl)amino}-1-(2,6-dichlorobenzoyl)urea

• ChemBase ID: 95304
• Molecular Formular: C16H10Cl3F3N4O4
• Molecular Mass: 485.6292096
• Monoisotopic Mass: 483.97197252
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)N(NC(=O)NC(=O)c1c(cccc1Cl)Cl)C)[O-]
• Canonical SMILES: O=C(NC(=O)c1c(Cl)cccc1Cl)NN(c1cc(Cl)c(cc1[N+](=O)[O-])C(F)(F)F)C
• InChI: InChI=1S/C16H10Cl3F3N4O4/c1-25(11-6-10(19)7(16(20,21)22)5-12(11)26(29)30)24-15(28)23-14(27)13-8(17)3-2-4-9(13)18/h2-6H,1H3,(H2,23,24,27,28)
• InChIKey: BBFKWFSMHVQORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl](methyl)amino}-1-(2,6-dichlorobenzoyl)urea
• IUPAC Traditional name: 3-{[5-chloro-2-nitro-4-(trifluoromethyl)phenyl](methyl)amino}-1-(2,6-dichlorobenzoyl)urea
• Synonyms: N1-(2,6-dichlorobenzoyl)-2-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-2-methylhydrazine-1-carboxamide

Database IDs

• MDL Number: MFCD00277363
• PubChem SID: 162081954
• PubChem CID: 2779539

CALCULATED PROPERTIES

• Acid pKa: 9.027768
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.257909
• LogD (pH = 7.4): 5.248238
• Log P: 5.2580347
• Molar Refractivity: 114.5777 cm^3
• Polarizability: 38.04007 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false