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

C23H24BrF3N4O6 — CID 6068130

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

N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide (PubChem CID 6068130) has the molecular formula C23H24BrF3N4O6 and a molecular weight of 589.37 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
• PubChem CID: 6068130
• Molecular Formula: C23H24BrF3N4O6
• Molecular Weight: 589.37 g/mol
• Exact Mass: 588.08
• IUPAC Name: N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide
• SMILES: COCCCNC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1
• InChI: InChI=1S/C23H24BrF3N4O6/c1-35-8-4-7-28-21(33)22(34)31-29-12-14-9-17(24)20(18(10-14)36-2)37-13-19(32)30-16-6-3-5-15(11-16)23(25,26)27/h3,5-6,9-12H,4,7-8,13H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-12-
• InChIKey: DXUREWPBNAOQPE-ULPWCQAASA-N
• XLogP: 3.10
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.37
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

The IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide (CID 6068130) is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide is COCCCNC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2cccc(C(F)(F)F)c2)c(OC)c1.

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

The InChIKey is DXUREWPBNAOQPE-ULPWCQAASA-N. The full InChI is InChI=1S/C23H24BrF3N4O6/c1-35-8-4-7-28-21(33)22(34)31-29-12-14-9-17(24)20(18(10-14)36-2)37-13-19(32)30-16-6-3-5-15(11-16)23(25,26)27/h3,5-6,9-12H,4,7-8,13H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-12-.

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

N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide has a molecular weight of 589.37 g/mol, XLogP of 3.10, 11 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-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(3-methoxypropyl)oxamide is sourced from PubChem (CID 6068130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).