N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

C28H26BrF3N4O5 — CID 126182116

About N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (PubChem CID 126182116) 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]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
• PubChem CID: 126182116
• 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]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
• SMILES: CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H26BrF3N4O5/c1-2-3-14-40-21-11-7-20(8-12-21)34-26(38)27(39)36-33-16-18-4-9-22(10-5-18)41-17-25(37)35-24-13-6-19(29)15-23(24)28(30,31)32/h4-13,15-16H,2-3,14,17H2,1H3,(H,34,38)(H,35,37)(H,36,39)/b33-16-
• InChIKey: VNNHJYSKAYAEKW-BJUCDSOZSA-N
• XLogP: 5.75
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.44
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (CID 126182116) is N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3C(F)(F)F)cc2)cc1.

What is the InChIKey of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?

The InChIKey is VNNHJYSKAYAEKW-BJUCDSOZSA-N. The full InChI is InChI=1S/C28H26BrF3N4O5/c1-2-3-14-40-21-11-7-20(8-12-21)34-26(38)27(39)36-33-16-18-4-9-22(10-5-18)41-17-25(37)35-24-13-6-19(29)15-23(24)28(30,31)32/h4-13,15-16H,2-3,14,17H2,1H3,(H,34,38)(H,35,37)(H,36,39)/b33-16-.

What are the key properties of N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?

N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide has a molecular weight of 635.44 g/mol, XLogP of 5.75, 11 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]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is sourced from PubChem (CID 126182116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).