2,3,3-trichloro-N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}pyridin-3-yl)prop-2-enamide

• ChemBase ID: 96591
• Molecular Formular: C18H15Cl3F3N5O
• Molecular Mass: 480.6988096
• Monoisotopic Mass: 479.02942783
• SMILES: N1(c2ccc(cn2)C(F)(F)F)CCN(c2ncc(cc2)NC(=O)C(=C(Cl)Cl)Cl)CC1
• Canonical SMILES: ClC(=C(C(=O)Nc1ccc(nc1)N1CCN(CC1)c1ccc(cn1)C(F)(F)F)Cl)Cl
• InChI: InChI=1S/C18H15Cl3F3N5O/c19-15(16(20)21)17(30)27-12-2-4-14(26-10-12)29-7-5-28(6-8-29)13-3-1-11(9-25-13)18(22,23)24/h1-4,9-10H,5-8H2,(H,27,30)
• InChIKey: CJPPRNQRSAGXBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trichloro-N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}pyridin-3-yl)prop-2-enamide
• IUPAC Traditional name: 2,3,3-trichloro-N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}pyridin-3-yl)prop-2-enamide
• Synonyms: 2,3,3-trichloro-N-(6-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)acrylamide

Database IDs

• MDL Number: MFCD01567142
• PubChem SID: 162083240
• PubChem CID: 2781764

CALCULATED PROPERTIES

• Acid pKa: 12.438319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.1292095
• LogD (pH = 7.4): 4.5803556
• Log P: 4.588232
• Molar Refractivity: 124.0237 cm^3
• Polarizability: 40.470547 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true