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

C27H24F3IN4O5 — CID 126160341

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

N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 126160341) has the molecular formula C27H24F3IN4O5 and a molecular weight of 668.41 g/mol. Its IUPAC name is N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
• PubChem CID: 126160341
• Molecular Formula: C27H24F3IN4O5
• Molecular Weight: 668.41 g/mol
• Exact Mass: 668.07
• IUPAC Name: N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C)cc2)cc(I)c1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H24F3IN4O5/c1-16-6-8-17(9-7-16)13-32-25(37)26(38)35-33-14-18-10-21(31)24(22(11-18)39-2)40-15-23(36)34-20-5-3-4-19(12-20)27(28,29)30/h3-12,14H,13,15H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b33-14-
• InChIKey: MQANCPLZODLBSV-DMWKKASYSA-N
• XLogP: 4.41
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.41
LogP ≤ 5	4.41
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (CID 126160341) is N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C)cc2)cc(I)c1OCC(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is MQANCPLZODLBSV-DMWKKASYSA-N. The full InChI is InChI=1S/C27H24F3IN4O5/c1-16-6-8-17(9-7-16)13-32-25(37)26(38)35-33-14-18-10-21(31)24(22(11-18)39-2)40-15-23(36)34-20-5-3-4-19(12-20)27(28,29)30/h3-12,14H,13,15H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b33-14-.

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

N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 668.41 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 126160341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).