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

C23H22F3IN4O5 — CID 126158329

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

N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126158329) has the molecular formula C23H22F3IN4O5 and a molecular weight of 618.35 g/mol. Its IUPAC name is N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126158329
• Molecular Formula: C23H22F3IN4O5
• Molecular Weight: 618.35 g/mol
• Exact Mass: 618.06
• IUPAC Name: N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc(I)c1OCC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H22F3IN4O5/c1-2-35-18-10-13(11-28-31-22(34)21(33)29-14-7-8-14)9-16(27)20(18)36-12-19(32)30-17-6-4-3-5-15(17)23(24,25)26/h3-6,9-11,14H,2,7-8,12H2,1H3,(H,29,33)(H,30,32)(H,31,34)/b28-11-
• InChIKey: IUJVINGXBXCJDE-FXMZOFOKSA-N
• XLogP: 3.45
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.35
LogP ≤ 5	3.45
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-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (CID 126158329) is N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NC2CC2)cc(I)c1OCC(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is IUJVINGXBXCJDE-FXMZOFOKSA-N. The full InChI is InChI=1S/C23H22F3IN4O5/c1-2-35-18-10-13(11-28-31-22(34)21(33)29-14-7-8-14)9-16(27)20(18)36-12-19(32)30-17-6-4-3-5-15(17)23(24,25)26/h3-6,9-11,14H,2,7-8,12H2,1H3,(H,29,33)(H,30,32)(H,31,34)/b28-11-.

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

N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 618.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126158329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).