N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

C27H24BrF3N4O6 — CID 126171653

About N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (PubChem CID 126171653) has the molecular formula C27H24BrF3N4O6 and a molecular weight of 637.41 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
• PubChem CID: 126171653
• Molecular Formula: C27H24BrF3N4O6
• Molecular Weight: 637.41 g/mol
• Exact Mass: 636.08
• IUPAC Name: N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(OC)cc2)cc(Br)c1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C27H24BrF3N4O6/c1-3-40-22-13-16(14-32-35-26(38)25(37)33-17-8-10-18(39-2)11-9-17)12-20(28)24(22)41-15-23(36)34-21-7-5-4-6-19(21)27(29,30)31/h4-14H,3,15H2,1-2H3,(H,33,37)(H,34,36)(H,35,38)/b32-14-
• InChIKey: XGYOSFDOLLWXBU-LPEPFOFCSA-N
• XLogP: 4.98
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.41
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (CID 126171653) is N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(OC)cc2)cc(Br)c1OCC(=O)Nc1ccccc1C(F)(F)F.

What is the InChIKey of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?

The InChIKey is XGYOSFDOLLWXBU-LPEPFOFCSA-N. The full InChI is InChI=1S/C27H24BrF3N4O6/c1-3-40-22-13-16(14-32-35-26(38)25(37)33-17-8-10-18(39-2)11-9-17)12-20(28)24(22)41-15-23(36)34-21-7-5-4-6-19(21)27(29,30)31/h4-14H,3,15H2,1-2H3,(H,33,37)(H,34,36)(H,35,38)/b32-14-.

What are the key properties of N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?

N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide has a molecular weight of 637.41 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-5-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 126171653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).