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

C26H22F4N4O5 — CID 126162208

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

N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (PubChem CID 126162208) has the molecular formula C26H22F4N4O5 and a molecular weight of 546.48 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
• PubChem CID: 126162208
• Molecular Formula: C26H22F4N4O5
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.15
• IUPAC Name: N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H22F4N4O5/c1-2-38-22-12-16(14-31-34-25(37)24(36)33-19-9-7-18(27)8-10-19)6-11-21(22)39-15-23(35)32-20-5-3-4-17(13-20)26(28,29)30/h3-14H,2,15H2,1H3,(H,32,35)(H,33,36)(H,34,37)/b31-14-
• InChIKey: JHWFBXVNGZGDAA-AQLQTECXSA-N
• XLogP: 4.35
• 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	546.48
LogP ≤ 5	4.35
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-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide (CID 126162208) is N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is JHWFBXVNGZGDAA-AQLQTECXSA-N. The full InChI is InChI=1S/C26H22F4N4O5/c1-2-38-22-12-16(14-31-34-25(37)24(36)33-19-9-7-18(27)8-10-19)6-11-21(22)39-15-23(35)32-20-5-3-4-17(13-20)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-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide?

N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide has a molecular weight of 546.48 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide is sourced from PubChem (CID 126162208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).