1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C31H36ClF3N4O5 — CID 90163099

About 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90163099) has the molecular formula C31H36ClF3N4O5 and a molecular weight of 637.10 g/mol. Its IUPAC name is 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

• Compound Name: 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• PubChem CID: 90163099
• Molecular Formula: C31H36ClF3N4O5
• Molecular Weight: 637.10 g/mol
• Exact Mass: 636.23
• IUPAC Name: 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• SMILES: Cc1ccc2oc(C(C)N3CCN(C(=O)COC4CCC(N(C)c5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)c(Cl)c2c1
• InChI: InChI=1S/C31H36ClF3N4O5/c1-19-4-11-27-24(16-19)29(32)30(44-27)20(2)37-12-14-38(15-13-37)28(40)18-43-23-8-5-21(6-9-23)36(3)22-7-10-26(39(41)42)25(17-22)31(33,34)35/h4,7,10-11,16-17,20-21,23H,5-6,8-9,12-15,18H2,1-3H3
• InChIKey: RVPRBJUSKWDTRK-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 92.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.10
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
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-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The IUPAC name of 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90163099) is 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

What is the SMILES notation for 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The canonical SMILES for 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is Cc1ccc2oc(C(C)N3CCN(C(=O)COC4CCC(N(C)c5ccc([N+](=O)[O-])c(C(F)(F)F)c5)CC4)CC3)c(Cl)c2c1.

What is the InChIKey of 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The InChIKey is RVPRBJUSKWDTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF3N4O5/c1-19-4-11-27-24(16-19)29(32)30(44-27)20(2)37-12-14-38(15-13-37)28(40)18-43-23-8-5-21(6-9-23)36(3)22-7-10-26(39(41)42)25(17-22)31(33,34)35/h4,7,10-11,16-17,20-21,23H,5-6,8-9,12-15,18H2,1-3H3.

What are the key properties of 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 637.10 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(3-chloro-5-methyl-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90163099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).