N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

C27H24BrF3N4O5 — CID 126172551

About N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (PubChem CID 126172551) has the molecular formula C27H24BrF3N4O5 and a molecular weight of 621.41 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
• PubChem CID: 126172551
• Molecular Formula: C27H24BrF3N4O5
• Molecular Weight: 621.41 g/mol
• Exact Mass: 620.09
• IUPAC Name: N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H24BrF3N4O5/c1-15-6-4-7-16(2)23(15)34-25(37)26(38)35-32-13-17-10-20(28)24(21(11-17)39-3)40-14-22(36)33-19-9-5-8-18(12-19)27(29,30)31/h4-13H,14H2,1-3H3,(H,33,36)(H,34,37)(H,35,38)/b32-13-
• InChIKey: CMHGVORMIQYCEO-VKVKMMGJSA-N
• XLogP: 5.20
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.41
LogP ≤ 5	5.20
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-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (CID 126172551) is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(Br)c1OCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

The InChIKey is CMHGVORMIQYCEO-VKVKMMGJSA-N. The full InChI is InChI=1S/C27H24BrF3N4O5/c1-15-6-4-7-16(2)23(15)34-25(37)26(38)35-32-13-17-10-20(28)24(21(11-17)39-3)40-14-22(36)33-19-9-5-8-18(12-19)27(29,30)31/h4-13H,14H2,1-3H3,(H,33,36)(H,34,37)(H,35,38)/b32-13-.

What are the key properties of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide has a molecular weight of 621.41 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2,6-dimethylphenyl)oxamide is sourced from PubChem (CID 126172551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).