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

C29H39F3N4O7S — CID 22562757

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

4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562757) has the molecular formula C29H39F3N4O7S and a molecular weight of 644.71 g/mol. Its IUPAC name is 4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562757
• Molecular Formula: C29H39F3N4O7S
• Molecular Weight: 644.71 g/mol
• Exact Mass: 644.25
• IUPAC Name: 4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COCCOCCOCCS(=O)(=O)N1CCN(CCCCCC2=C(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C29H39F3N4O7S/c1-22-25(28(38)36(27(22)37)24-8-7-23(21-33)26(20-24)29(30,31)32)6-4-3-5-9-34-10-12-35(13-11-34)44(39,40)19-18-43-17-16-42-15-14-41-2/h7-8,20H,3-6,9-19H2,1-2H3
• InChIKey: VTOMQWBEZDOTKV-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 129.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.71
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562757) is 4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is COCCOCCOCCS(=O)(=O)N1CCN(CCCCCC2=C(C)C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=O)CC1.

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

The InChIKey is VTOMQWBEZDOTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O7S/c1-22-25(28(38)36(27(22)37)24-8-7-23(21-33)26(20-24)29(30,31)32)6-4-3-5-9-34-10-12-35(13-11-34)44(39,40)19-18-43-17-16-42-15-14-41-2/h7-8,20H,3-6,9-19H2,1-2H3.

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

4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 644.71 g/mol, XLogP of 2.95, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).