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

C26H21F3N4O6 — CID 3730801

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (PubChem CID 3730801) 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'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 3730801
• Molecular Formula: C26H21F3N4O6
• Molecular Weight: 542.47 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
• SMILES: O=C(COc1ccccc1C=NNC(=O)C(=O)NCc1ccc2c(c1)OCO2)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H21F3N4O6/c27-26(28,29)18-5-3-6-19(11-18)32-23(34)14-37-20-7-2-1-4-17(20)13-31-33-25(36)24(35)30-12-16-8-9-21-22(10-16)39-15-38-21/h1-11,13H,12,14-15H2,(H,30,35)(H,32,34)(H,33,36)
• InChIKey: JQWGGMTWQIBQJR-UHFFFAOYSA-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'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide (CID 3730801) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is O=C(COc1ccccc1C=NNC(=O)C(=O)NCc1ccc2c(c1)OCO2)Nc1cccc(C(F)(F)F)c1.

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

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

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(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'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 3730801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).