N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide

C28H26BrF3N4O5 — CID 126161081

About N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide

N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 126161081) has the molecular formula C28H26BrF3N4O5 and a molecular weight of 635.44 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
• PubChem CID: 126161081
• Molecular Formula: C28H26BrF3N4O5
• Molecular Weight: 635.44 g/mol
• Exact Mass: 634.10
• IUPAC Name: N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F
• InChI: InChI=1S/C28H26BrF3N4O5/c1-3-40-24-12-19(15-34-36-27(39)26(38)33-14-18-6-4-17(2)5-7-18)8-11-23(24)41-16-25(37)35-22-10-9-20(29)13-21(22)28(30,31)32/h4-13,15H,3,14,16H2,1-2H3,(H,33,38)(H,35,37)(H,36,39)/b34-15-
• InChIKey: PCJMRFYTEVFHSL-PMNVOCJDSA-N
• XLogP: 4.96
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.44
LogP ≤ 5	4.96
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)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (CID 126161081) is N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C)cc2)ccc1OCC(=O)Nc1ccc(Br)cc1C(F)(F)F.

What is the InChIKey of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The InChIKey is PCJMRFYTEVFHSL-PMNVOCJDSA-N. The full InChI is InChI=1S/C28H26BrF3N4O5/c1-3-40-24-12-19(15-34-36-27(39)26(38)33-14-18-6-4-17(2)5-7-18)8-11-23(24)41-16-25(37)35-22-10-9-20(29)13-21(22)28(30,31)32/h4-13,15H,3,14,16H2,1-2H3,(H,33,38)(H,35,37)(H,36,39)/b34-15-.

What are the key properties of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 635.44 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 126161081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).