4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile

C25H31F3N6OS — CID 22563118

About 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile

4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile (PubChem CID 22563118) has the molecular formula C25H31F3N6OS and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile
• PubChem CID: 22563118
• Molecular Formula: C25H31F3N6OS
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCCN1CCN(C#N)CC1
• InChI: InChI=1S/C25H31F3N6OS/c1-24(2)22(35)34(20-9-8-19(17-29)21(16-20)25(26,27)28)23(36)33(24)11-7-5-3-4-6-10-31-12-14-32(18-30)15-13-31/h8-9,16H,3-7,10-15H2,1-2H3
• InChIKey: FUGVUISSDGJOFU-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 77.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.34
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': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile?

The IUPAC name of 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile (CID 22563118) is 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile.

What is the SMILES notation for 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile?

The canonical SMILES for 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCCN1CCN(C#N)CC1.

What is the InChIKey of 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile?

The InChIKey is FUGVUISSDGJOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6OS/c1-24(2)22(35)34(20-9-8-19(17-29)21(16-20)25(26,27)28)23(36)33(24)11-7-5-3-4-6-10-31-12-14-32(18-30)15-13-31/h8-9,16H,3-7,10-15H2,1-2H3.

What are the key properties of 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile?

4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile has a molecular weight of 520.63 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile is sourced from PubChem (CID 22563118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).