(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone

C29H34ClF3N4O6 — CID 144632765

About (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone (PubChem CID 144632765) has the molecular formula C29H34ClF3N4O6 and a molecular weight of 627.06 g/mol. Its IUPAC name is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone
• PubChem CID: 144632765
• Molecular Formula: C29H34ClF3N4O6
• Molecular Weight: 627.06 g/mol
• Exact Mass: 626.21
• IUPAC Name: (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone
• SMILES: O=C(C1Cc2cc(Cl)ccc2O1)N1CCN(COCCOC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C29H34ClF3N4O6/c30-20-1-8-26-19(15-20)16-27(43-26)28(38)36-11-9-35(10-12-36)18-41-13-14-42-23-5-2-21(3-6-23)34-22-4-7-25(37(39)40)24(17-22)29(31,32)33/h1,4,7-8,15,17,21,23,27,34H,2-3,5-6,9-14,16,18H2
• InChIKey: YCBYOMWTZPOHCA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 106.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.06
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone?

The IUPAC name of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone (CID 144632765) is (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone.

What is the SMILES notation for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone?

The canonical SMILES for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone is O=C(C1Cc2cc(Cl)ccc2O1)N1CCN(COCCOC2CCC(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1.

What is the InChIKey of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone?

The InChIKey is YCBYOMWTZPOHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N4O6/c30-20-1-8-26-19(15-20)16-27(43-26)28(38)36-11-9-35(10-12-36)18-41-13-14-42-23-5-2-21(3-6-23)34-22-4-7-25(37(39)40)24(17-22)29(31,32)33/h1,4,7-8,15,17,21,23,27,34H,2-3,5-6,9-14,16,18H2.

What are the key properties of (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone?

(5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone has a molecular weight of 627.06 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2,3-dihydro-1-benzofuran-2-yl)-[4-[2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethoxymethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 144632765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).