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

C28H22ClF3N4O2 — CID 17310976

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

8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide (PubChem CID 17310976) has the molecular formula C28H22ClF3N4O2 and a molecular weight of 538.96 g/mol. Its IUPAC name is 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide
• PubChem CID: 17310976
• Molecular Formula: C28H22ClF3N4O2
• Molecular Weight: 538.96 g/mol
• Exact Mass: 538.14
• IUPAC Name: 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide
• SMILES: CCc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccc(NC(=O)C(F)(F)F)c3)c3cccc(Cl)c3n2)cc1
• InChI: InChI=1S/C28H22ClF3N4O2/c1-3-17-10-12-18(13-11-17)24-15-22(21-8-5-9-23(29)25(21)34-24)26(37)36-35-16(2)19-6-4-7-20(14-19)33-27(38)28(30,31)32/h4-15H,3H2,1-2H3,(H,33,38)(H,36,37)/b35-16+
• InChIKey: NSKWGOKAPUZELC-QNVXDBMFSA-N
• XLogP: 6.77
• TPSA: 83.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.96
LogP ≤ 5	6.77
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 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide?

The IUPAC name of 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide (CID 17310976) is 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide.

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

The canonical SMILES for 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide is CCc1ccc(-c2cc(C(=O)N/N=C(\C)c3cccc(NC(=O)C(F)(F)F)c3)c3cccc(Cl)c3n2)cc1.

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

The InChIKey is NSKWGOKAPUZELC-QNVXDBMFSA-N. The full InChI is InChI=1S/C28H22ClF3N4O2/c1-3-17-10-12-18(13-11-17)24-15-22(21-8-5-9-23(29)25(21)34-24)26(37)36-35-16(2)19-6-4-7-20(14-19)33-27(38)28(30,31)32/h4-15H,3H2,1-2H3,(H,33,38)(H,36,37)/b35-16+.

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

8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide has a molecular weight of 538.96 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-(4-ethylphenyl)-N-[(E)-1-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]ethylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 17310976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).