2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide

C27H20ClF3N4O2 — CID 17337998

About 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide

2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide (PubChem CID 17337998) has the molecular formula C27H20ClF3N4O2 and a molecular weight of 524.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide
• PubChem CID: 17337998
• Molecular Formula: C27H20ClF3N4O2
• Molecular Weight: 524.93 g/mol
• Exact Mass: 524.12
• IUPAC Name: 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide
• SMILES: C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cccc12)c1cccc(NC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C27H20ClF3N4O2/c1-15-5-3-8-21-22(14-23(33-24(15)21)17-9-11-19(28)12-10-17)25(36)35-34-16(2)18-6-4-7-20(13-18)32-26(37)27(29,30)31/h3-14H,1-2H3,(H,32,37)(H,35,36)/b34-16+
• InChIKey: RCYZSNJZEDOUQJ-AABVJFSESA-N
• XLogP: 6.52
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.93
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide (CID 17337998) is 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide is C/C(=N\NC(=O)c1cc(-c2ccc(Cl)cc2)nc2c(C)cccc12)c1cccc(NC(=O)C(F)(F)F)c1.

What is the InChIKey of 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide?

The InChIKey is RCYZSNJZEDOUQJ-AABVJFSESA-N. The full InChI is InChI=1S/C27H20ClF3N4O2/c1-15-5-3-8-21-22(14-23(33-24(15)21)17-9-11-19(28)12-10-17)25(36)35-34-16(2)18-6-4-7-20(13-18)32-26(37)27(29,30)31/h3-14H,1-2H3,(H,32,37)(H,35,36)/b34-16+.

What are the key properties of 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide?

2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide has a molecular weight of 524.93 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-8-methyl-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 17337998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).