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

C30H36F4N4O5 — CID 90163098

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

1-[4-[1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90163098) has the molecular formula C30H36F4N4O5 and a molecular weight of 608.63 g/mol. Its IUPAC name is 1-[4-[1-(5-fluoro-2,3-dihydro-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-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• PubChem CID: 90163098
• Molecular Formula: C30H36F4N4O5
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.26
• IUPAC Name: 1-[4-[1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• SMILES: CC(C1Cc2cc(F)ccc2O1)N1CCN(C(=O)COC2CCC(N(C)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C30H36F4N4O5/c1-19(28-16-20-15-21(31)3-10-27(20)43-28)36-11-13-37(14-12-36)29(39)18-42-24-7-4-22(5-8-24)35(2)23-6-9-26(38(40)41)25(17-23)30(32,33)34/h3,6,9-10,15,17,19,22,24,28H,4-5,7-8,11-14,16,18H2,1-2H3
• InChIKey: QQDOQIHFPKQOOH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 88.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	5.05
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-(5-fluoro-2,3-dihydro-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-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90163098) is 1-[4-[1-(5-fluoro-2,3-dihydro-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-(5-fluoro-2,3-dihydro-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-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is CC(C1Cc2cc(F)ccc2O1)N1CCN(C(=O)COC2CCC(N(C)c3ccc([N+](=O)[O-])c(C(F)(F)F)c3)CC2)CC1.

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

The InChIKey is QQDOQIHFPKQOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N4O5/c1-19(28-16-20-15-21(31)3-10-27(20)43-28)36-11-13-37(14-12-36)29(39)18-42-24-7-4-22(5-8-24)35(2)23-6-9-26(38(40)41)25(17-23)30(32,33)34/h3,6,9-10,15,17,19,22,24,28H,4-5,7-8,11-14,16,18H2,1-2H3.

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

1-[4-[1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 608.63 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)ethyl]piperazin-1-yl]-2-[4-[N-methyl-4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90163098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).