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

C25H21F3N4O5 — CID 126253856

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

N-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126253856) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126253856
• Molecular Formula: C25H21F3N4O5
• Molecular Weight: 514.46 g/mol
• Exact Mass: 514.15
• IUPAC Name: N-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• SMILES: COc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccccc3C(F)(F)F)c2)cc1
• InChI: InChI=1S/C25H21F3N4O5/c1-36-18-11-9-17(10-12-18)30-23(34)24(35)32-29-14-16-5-4-6-19(13-16)37-15-22(33)31-21-8-3-2-7-20(21)25(26,27)28/h2-14H,15H2,1H3,(H,30,34)(H,31,33)(H,32,35)/b29-14-
• InChIKey: AGVNJVSHYHZYPT-NUJZUDFISA-N
• XLogP: 3.82
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.46
LogP ≤ 5	3.82
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-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (CID 126253856) is N-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is COc1ccc(NC(=O)C(=O)N/N=C\c2cccc(OCC(=O)Nc3ccccc3C(F)(F)F)c2)cc1.

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

The InChIKey is AGVNJVSHYHZYPT-NUJZUDFISA-N. The full InChI is InChI=1S/C25H21F3N4O5/c1-36-18-11-9-17(10-12-18)30-23(34)24(35)32-29-14-16-5-4-6-19(13-16)37-15-22(33)31-21-8-3-2-7-20(21)25(26,27)28/h2-14H,15H2,1H3,(H,30,34)(H,31,33)(H,32,35)/b29-14-.

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

N-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 514.46 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126253856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).