N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide

C24H17BrF4N4O4 — CID 126157361

About N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide

N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (PubChem CID 126157361) has the molecular formula C24H17BrF4N4O4 and a molecular weight of 581.32 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
• PubChem CID: 126157361
• Molecular Formula: C24H17BrF4N4O4
• Molecular Weight: 581.32 g/mol
• Exact Mass: 580.04
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
• SMILES: O=C(COc1ccc(Br)cc1/C=N\NC(=O)C(=O)Nc1ccccc1F)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H17BrF4N4O4/c25-16-8-9-20(37-13-21(34)31-17-5-3-4-15(11-17)24(27,28)29)14(10-16)12-30-33-23(36)22(35)32-19-7-2-1-6-18(19)26/h1-12H,13H2,(H,31,34)(H,32,35)(H,33,36)/b30-12-
• InChIKey: GKRPWYSKRGFLOG-FTCYSYDXSA-N
• XLogP: 4.71
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.32
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide (CID 126157361) is N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is O=C(COc1ccc(Br)cc1/C=N\NC(=O)C(=O)Nc1ccccc1F)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?

The InChIKey is GKRPWYSKRGFLOG-FTCYSYDXSA-N. The full InChI is InChI=1S/C24H17BrF4N4O4/c25-16-8-9-20(37-13-21(34)31-17-5-3-4-15(11-17)24(27,28)29)14(10-16)12-30-33-23(36)22(35)32-19-7-2-1-6-18(19)26/h1-12H,13H2,(H,31,34)(H,32,35)(H,33,36)/b30-12-.

What are the key properties of N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide?

N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide has a molecular weight of 581.32 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide is sourced from PubChem (CID 126157361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).