(4-chlorophenyl)methyl 2-(trichloroprop-2-enehydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 95719
• Molecular Formular: C16H9Cl4F3N4O3
• Molecular Mass: 504.0748696
• Monoisotopic Mass: 501.93808555
• SMILES: n1c(c(cnc1NNC(=O)C(=C(Cl)Cl)Cl)C(=O)OCc1ccc(cc1)Cl)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)COC(=O)c1cnc(nc1C(F)(F)F)NNC(=O)C(=C(Cl)Cl)Cl
• InChI: InChI=1S/C16H9Cl4F3N4O3/c17-8-3-1-7(2-4-8)6-30-14(29)9-5-24-15(25-11(9)16(21,22)23)27-26-13(28)10(18)12(19)20/h1-5H,6H2,(H,26,28)(H,24,25,27)
• InChIKey: FHVVQPDIWNAKGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)methyl 2-(trichloroprop-2-enehydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: (4-chlorophenyl)methyl 2-(trichloroprop-2-enehydrazido)-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: 4-chlorobenzyl 2-[2-(2,3,3-trichloroacryloyl)hydrazino]-4-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD00112555
• PubChem SID: 162082368
• PubChem CID: 2780286

CALCULATED PROPERTIES

• Acid pKa: 8.316352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.321871
• LogD (pH = 7.4): 5.278722
• Log P: 5.322458
• Molar Refractivity: 117.6398 cm^3
• Polarizability: 39.341957 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false