4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H40F3N5O3S2 — CID 22562905

About 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562905) has the molecular formula C28H40F3N5O3S2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562905
• Molecular Formula: C28H40F3N5O3S2
• Molecular Weight: 615.79 g/mol
• Exact Mass: 615.25
• IUPAC Name: 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)S(=O)(=O)N1CCN(CCCCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1
• InChI: InChI=1S/C28H40F3N5O3S2/c1-21(2)41(38,39)34-17-15-33(16-18-34)13-9-7-5-6-8-10-14-35-26(40)36(25(37)27(35,3)4)23-12-11-22(20-32)24(19-23)28(29,30)31/h11-12,19,21H,5-10,13-18H2,1-4H3
• InChIKey: PAPZSTUMZXFLDI-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 87.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.79
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
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-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562905) is 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(C)S(=O)(=O)N1CCN(CCCCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1.

What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is PAPZSTUMZXFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5O3S2/c1-21(2)41(38,39)34-17-15-33(16-18-34)13-9-7-5-6-8-10-14-35-26(40)36(25(37)27(35,3)4)23-12-11-22(20-32)24(19-23)28(29,30)31/h11-12,19,21H,5-10,13-18H2,1-4H3.

What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 615.79 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).