N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide

C26H20BrF3N4O6 — CID 126180476

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126180476) has the molecular formula C26H20BrF3N4O6 and a molecular weight of 621.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126180476
• Molecular Formula: C26H20BrF3N4O6
• Molecular Weight: 621.37 g/mol
• Exact Mass: 620.05
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: O=C(COc1ccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1)Nc1ccc(Br)cc1C(F)(F)F
• InChI: InChI=1S/C26H20BrF3N4O6/c27-17-4-7-20(19(10-17)26(28,29)30)33-23(35)13-38-18-5-1-15(2-6-18)12-32-34-25(37)24(36)31-11-16-3-8-21-22(9-16)40-14-39-21/h1-10,12H,11,13-14H2,(H,31,36)(H,33,35)(H,34,37)/b32-12-
• InChIKey: TUVGPPRMHPBDTA-ULTCEKQJSA-N
• XLogP: 3.98
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.37
LogP ≤ 5	3.98
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)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126180476) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide is O=C(COc1ccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1)Nc1ccc(Br)cc1C(F)(F)F.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The InChIKey is TUVGPPRMHPBDTA-ULTCEKQJSA-N. The full InChI is InChI=1S/C26H20BrF3N4O6/c27-17-4-7-20(19(10-17)26(28,29)30)33-23(35)13-38-18-5-1-15(2-6-18)12-32-34-25(37)24(36)31-11-16-3-8-21-22(9-16)40-14-39-21/h1-10,12H,11,13-14H2,(H,31,36)(H,33,35)(H,34,37)/b32-12-.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 621.37 g/mol, XLogP of 3.98, 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)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126180476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).