N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

C28H25BrClF3N4O5 — CID 126181509

About N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (PubChem CID 126181509) has the molecular formula C28H25BrClF3N4O5 and a molecular weight of 669.88 g/mol. Its IUPAC name is N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
• PubChem CID: 126181509
• Molecular Formula: C28H25BrClF3N4O5
• Molecular Weight: 669.88 g/mol
• Exact Mass: 668.06
• IUPAC Name: N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
• SMILES: CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C28H25BrClF3N4O5/c1-2-3-12-41-21-8-6-20(7-9-21)35-26(39)27(40)37-34-15-17-13-19(30)5-11-24(17)42-16-25(38)36-23-10-4-18(29)14-22(23)28(31,32)33/h4-11,13-15H,2-3,12,16H2,1H3,(H,35,39)(H,36,38)(H,37,40)/b34-15-
• InChIKey: ZEWOCBPUPHGHED-PMNVOCJDSA-N
• XLogP: 6.41
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.88
LogP ≤ 5	6.41
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)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (CID 126181509) is N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(Br)cc2C(F)(F)F)cc1.

What is the InChIKey of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?

The InChIKey is ZEWOCBPUPHGHED-PMNVOCJDSA-N. The full InChI is InChI=1S/C28H25BrClF3N4O5/c1-2-3-12-41-21-8-6-20(7-9-21)35-26(39)27(40)37-34-15-17-13-19(30)5-11-24(17)42-16-25(38)36-23-10-4-18(29)14-22(23)28(31,32)33/h4-11,13-15H,2-3,12,16H2,1H3,(H,35,39)(H,36,38)(H,37,40)/b34-15-.

What are the key properties of N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?

N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide has a molecular weight of 669.88 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[2-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-5-chlorophenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is sourced from PubChem (CID 126181509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).