2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde

C28H33F3N4O5 — CID 90176562

About 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde

2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde (PubChem CID 90176562) has the molecular formula C28H33F3N4O5 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde.

Molecular Properties

• Compound Name: 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
• PubChem CID: 90176562
• Molecular Formula: C28H33F3N4O5
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.24
• IUPAC Name: 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
• SMILES: O=CC(OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(CC2Cc3ccccc3O2)CC1
• InChI: InChI=1S/C28H33F3N4O5/c29-28(30,31)24-16-21(7-10-25(24)35(37)38)32-20-5-8-22(9-6-20)40-27(18-36)34-13-11-33(12-14-34)17-23-15-19-3-1-2-4-26(19)39-23/h1-4,7,10,16,18,20,22-23,27,32H,5-6,8-9,11-15,17H2
• InChIKey: KOMJLHJUMFMCMZ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde?

The IUPAC name of 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde (CID 90176562) is 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde.

What is the SMILES notation for 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde?

The canonical SMILES for 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde is O=CC(OC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CCN(CC2Cc3ccccc3O2)CC1.

What is the InChIKey of 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde?

The InChIKey is KOMJLHJUMFMCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O5/c29-28(30,31)24-16-21(7-10-25(24)35(37)38)32-20-5-8-22(9-6-20)40-27(18-36)34-13-11-33(12-14-34)17-23-15-19-3-1-2-4-26(19)39-23/h1-4,7,10,16,18,20,22-23,27,32H,5-6,8-9,11-15,17H2.

What are the key properties of 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde?

2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde has a molecular weight of 562.59 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-dihydro-1-benzofuran-2-ylmethyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde is sourced from PubChem (CID 90176562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).