1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone

C29H25F3N4O6 — CID 90163086

About 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone

1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone (PubChem CID 90163086) has the molecular formula C29H25F3N4O6 and a molecular weight of 582.54 g/mol. Its IUPAC name is 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone.

Molecular Properties

• Compound Name: 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone
• PubChem CID: 90163086
• Molecular Formula: C29H25F3N4O6
• Molecular Weight: 582.54 g/mol
• Exact Mass: 582.17
• IUPAC Name: 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone
• SMILES: Cc1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)cc4)CC3)cc2c1
• InChI: InChI=1S/C29H25F3N4O6/c1-18-2-9-25-19(14-18)15-26(42-25)28(38)35-12-10-34(11-13-35)27(37)17-41-22-6-3-20(4-7-22)33-21-5-8-24(36(39)40)23(16-21)29(30,31)32/h2-9,14-16,33H,10-13,17H2,1H3
• InChIKey: HSGMQNFLXJZOPZ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 118.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone?

The IUPAC name of 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone (CID 90163086) is 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone.

What is the SMILES notation for 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone?

The canonical SMILES for 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone is Cc1ccc2oc(C(=O)N3CCN(C(=O)COc4ccc(Nc5ccc([N+](=O)[O-])c(C(F)(F)F)c5)cc4)CC3)cc2c1.

What is the InChIKey of 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone?

The InChIKey is HSGMQNFLXJZOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O6/c1-18-2-9-25-19(14-18)15-26(42-25)28(38)35-12-10-34(11-13-35)27(37)17-41-22-6-3-20(4-7-22)33-21-5-8-24(36(39)40)23(16-21)29(30,31)32/h2-9,14-16,33H,10-13,17H2,1H3.

What are the key properties of 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone?

1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone has a molecular weight of 582.54 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]phenoxy]ethanone is sourced from PubChem (CID 90163086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).