N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide

C24H16BrF3N2O5 — CID 87047986

About N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (PubChem CID 87047986) has the molecular formula C24H16BrF3N2O5 and a molecular weight of 549.30 g/mol. Its IUPAC name is N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
• PubChem CID: 87047986
• Molecular Formula: C24H16BrF3N2O5
• Molecular Weight: 549.30 g/mol
• Exact Mass: 548.02
• IUPAC Name: N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide
• SMILES: O=C(Nc1ccccc1OC(F)(F)F)/C(=C/c1cc2c(cc1Br)OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H16BrF3N2O5/c25-16-12-21-20(33-13-34-21)11-15(16)10-18(30-22(31)14-6-2-1-3-7-14)23(32)29-17-8-4-5-9-19(17)35-24(26,27)28/h1-12H,13H2,(H,29,32)(H,30,31)/b18-10-
• InChIKey: XRNITBCEGYOSMT-ZDLGFXPLSA-N
• XLogP: 5.49
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.30
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide (CID 87047986) is N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is O=C(Nc1ccccc1OC(F)(F)F)/C(=C/c1cc2c(cc1Br)OCO2)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?

The InChIKey is XRNITBCEGYOSMT-ZDLGFXPLSA-N. The full InChI is InChI=1S/C24H16BrF3N2O5/c25-16-12-21-20(33-13-34-21)11-15(16)10-18(30-22(31)14-6-2-1-3-7-14)23(32)29-17-8-4-5-9-19(17)35-24(26,27)28/h1-12H,13H2,(H,29,32)(H,30,31)/b18-10-.

What are the key properties of N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide has a molecular weight of 549.30 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-oxo-3-[2-(trifluoromethoxy)anilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 87047986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).