N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

C26H22ClF3N4O5 — CID 126157225

About N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide

N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (PubChem CID 126157225) has the molecular formula C26H22ClF3N4O5 and a molecular weight of 562.93 g/mol. Its IUPAC name is N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
• PubChem CID: 126157225
• Molecular Formula: C26H22ClF3N4O5
• Molecular Weight: 562.93 g/mol
• Exact Mass: 562.12
• IUPAC Name: N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
• SMILES: CCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1
• InChI: InChI=1S/C26H22ClF3N4O5/c1-2-38-22-9-4-3-8-20(22)33-24(36)25(37)34-31-14-16-10-11-21(19(27)12-16)39-15-23(35)32-18-7-5-6-17(13-18)26(28,29)30/h3-14H,2,15H2,1H3,(H,32,35)(H,33,36)(H,34,37)/b31-14-
• InChIKey: FIEQBQZSXIXAQM-AQLQTECXSA-N
• XLogP: 4.86
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.93
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide (CID 126157225) is N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is CCOc1ccccc1NC(=O)C(=O)N/N=C\c1ccc(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(Cl)c1.

What is the InChIKey of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

The InChIKey is FIEQBQZSXIXAQM-AQLQTECXSA-N. The full InChI is InChI=1S/C26H22ClF3N4O5/c1-2-38-22-9-4-3-8-20(22)33-24(36)25(37)34-31-14-16-10-11-21(19(27)12-16)39-15-23(35)32-18-7-5-6-17(13-18)26(28,29)30/h3-14H,2,15H2,1H3,(H,32,35)(H,33,36)(H,34,37)/b31-14-.

What are the key properties of N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide?

N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide has a molecular weight of 562.93 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-chloro-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide is sourced from PubChem (CID 126157225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).