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

C28H34F3N7O2S — CID 22563033

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

4-[3-[5-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22563033) has the molecular formula C28H34F3N7O2S and a molecular weight of 589.69 g/mol. Its IUPAC name is 4-[3-[5-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[5-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22563033
• Molecular Formula: C28H34F3N7O2S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.24
• IUPAC Name: 4-[3-[5-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1cc(C(=O)N2CCN(CCCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)n(C)n1
• InChI: InChI=1S/C28H34F3N7O2S/c1-19-16-23(34(4)33-19)24(39)36-14-12-35(13-15-36)10-6-5-7-11-37-26(41)38(25(40)27(37,2)3)21-9-8-20(18-32)22(17-21)28(29,30)31/h8-9,16-17H,5-7,10-15H2,1-4H3
• InChIKey: VCSMLXRZWRSJKP-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 88.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[5-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22563033) is 4-[3-[5-[4-(2,5-dimethylpyrazole-3-carbonyl)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-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[5-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1cc(C(=O)N2CCN(CCCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)n(C)n1.

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

The InChIKey is VCSMLXRZWRSJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O2S/c1-19-16-23(34(4)33-19)24(39)36-14-12-35(13-15-36)10-6-5-7-11-37-26(41)38(25(40)27(37,2)3)21-9-8-20(18-32)22(17-21)28(29,30)31/h8-9,16-17H,5-7,10-15H2,1-4H3.

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

4-[3-[5-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 589.69 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22563033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).