N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

C26H21F3N4O6 — CID 126162515

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126162515) has the molecular formula C26H21F3N4O6 and a molecular weight of 542.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126162515
• Molecular Formula: C26H21F3N4O6
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• SMILES: O=C(COc1cccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H21F3N4O6/c27-26(28,29)19-6-1-2-7-20(19)32-23(34)14-37-18-5-3-4-16(10-18)13-31-33-25(36)24(35)30-12-17-8-9-21-22(11-17)39-15-38-21/h1-11,13H,12,14-15H2,(H,30,35)(H,32,34)(H,33,36)/b31-13-
• InChIKey: NIYFMHKSXIGCHF-AAPHRLRXSA-N
• XLogP: 3.22
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	3.22
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (CID 126162515) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is O=C(COc1cccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1)Nc1ccccc1C(F)(F)F.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The InChIKey is NIYFMHKSXIGCHF-AAPHRLRXSA-N. The full InChI is InChI=1S/C26H21F3N4O6/c27-26(28,29)19-6-1-2-7-20(19)32-23(34)14-37-18-5-3-4-16(10-18)13-31-33-25(36)24(35)30-12-17-8-9-21-22(11-17)39-15-38-21/h1-11,13H,12,14-15H2,(H,30,35)(H,32,34)(H,33,36)/b31-13-.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 542.47 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126162515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).