4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H34F3N5O3S — CID 22562783

About 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562783) has the molecular formula C26H34F3N5O3S and a molecular weight of 553.65 g/mol. Its IUPAC name is 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562783
• Molecular Formula: C26H34F3N5O3S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.23
• IUPAC Name: 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)(O)C(=O)N1CCN(CCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1
• InChI: InChI=1S/C26H34F3N5O3S/c1-24(2)21(35)34(19-9-8-18(17-30)20(16-19)26(27,28)29)23(38)33(24)11-7-5-6-10-31-12-14-32(15-13-31)22(36)25(3,4)37/h8-9,16,37H,5-7,10-15H2,1-4H3
• InChIKey: BNWTYBOPEBOJQY-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 91.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562783) is 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(O)C(=O)N1CCN(CCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1.

What is the InChIKey of 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is BNWTYBOPEBOJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O3S/c1-24(2)21(35)34(19-9-8-18(17-30)20(16-19)26(27,28)29)23(38)33(24)11-7-5-6-10-31-12-14-32(15-13-31)22(36)25(3,4)37/h8-9,16,37H,5-7,10-15H2,1-4H3.

What are the key properties of 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 553.65 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).