4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H40F3N5OS — CID 22562723

About 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562723) has the molecular formula C28H40F3N5OS and a molecular weight of 551.72 g/mol. Its IUPAC name is 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562723
• Molecular Formula: C28H40F3N5OS
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.29
• IUPAC Name: 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(=O)N1CC(C)N(CCCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)CC2(C)C)C(C)C1
• InChI: InChI=1S/C28H40F3N5OS/c1-20-17-33(22(3)37)18-21(2)34(20)13-9-7-6-8-10-14-36-26(38)35(19-27(36,4)5)24-12-11-23(16-32)25(15-24)28(29,30)31/h11-12,15,20-21H,6-10,13-14,17-19H2,1-5H3
• InChIKey: SADLVIMNDPDMDO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 53.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562723) is 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(=O)N1CC(C)N(CCCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)CC2(C)C)C(C)C1.

What is the InChIKey of 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is SADLVIMNDPDMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5OS/c1-20-17-33(22(3)37)18-21(2)34(20)13-9-7-6-8-10-14-36-26(38)35(19-27(36,4)5)24-12-11-23(16-32)25(15-24)28(29,30)31/h11-12,15,20-21H,6-10,13-14,17-19H2,1-5H3.

What are the key properties of 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 551.72 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).