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

C27H24F3IN4O6 — CID 126169776

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

N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 126169776) has the molecular formula C27H24F3IN4O6 and a molecular weight of 684.41 g/mol. Its IUPAC name is N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 126169776
• Molecular Formula: C27H24F3IN4O6
• Molecular Weight: 684.41 g/mol
• Exact Mass: 684.07
• IUPAC Name: N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: COc1ccc(CNC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)cc1
• InChI: InChI=1S/C27H24F3IN4O6/c1-39-20-8-6-16(7-9-20)13-32-25(37)26(38)35-33-14-17-10-21(31)24(22(11-17)40-2)41-15-23(36)34-19-5-3-4-18(12-19)27(28,29)30/h3-12,14H,13,15H2,1-2H3,(H,32,37)(H,34,36)(H,35,38)/b33-14-
• InChIKey: SJMFFLMHKKMYLN-DMWKKASYSA-N
• XLogP: 4.11
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.41
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 126169776) is N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)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-methoxyphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3cccc(C(F)(F)F)c3)c(OC)c2)cc1.

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

The InChIKey is SJMFFLMHKKMYLN-DMWKKASYSA-N. The full InChI is InChI=1S/C27H24F3IN4O6/c1-39-20-8-6-16(7-9-20)13-32-25(37)26(38)35-33-14-17-10-21(31)24(22(11-17)40-2)41-15-23(36)34-19-5-3-4-18(12-19)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-methoxyphenyl)methyl]oxamide?

N'-[(Z)-[3-iodo-5-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 684.41 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 126169776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).