4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C28H37F3N4O6S — CID 10153320

About 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10153320) has the molecular formula C28H37F3N4O6S and a molecular weight of 614.69 g/mol. Its IUPAC name is 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 10153320
• Molecular Formula: C28H37F3N4O6S
• Molecular Weight: 614.69 g/mol
• Exact Mass: 614.24
• IUPAC Name: 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COCCOCCS(=O)(=O)N1CCN(CCCCCCC2=C(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C28H37F3N4O6S/c1-21-24(27(37)35(26(21)36)23-9-8-22(20-32)25(19-23)28(29,30)31)7-5-3-4-6-10-33-11-13-34(14-12-33)42(38,39)18-17-41-16-15-40-2/h8-9,19H,3-7,10-18H2,1-2H3
• InChIKey: DSYUSKFYRHVNOF-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 120.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.69
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 10153320) is 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is COCCOCCS(=O)(=O)N1CCN(CCCCCCC2=C(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)CC1.

What is the InChIKey of 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is DSYUSKFYRHVNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N4O6S/c1-21-24(27(37)35(26(21)36)23-9-8-22(20-32)25(19-23)28(29,30)31)7-5-3-4-6-10-33-11-13-34(14-12-33)42(38,39)18-17-41-16-15-40-2/h8-9,19H,3-7,10-18H2,1-2H3.

What are the key properties of 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 614.69 g/mol, XLogP of 3.33, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10153320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).