4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C37H38ClF3N8O5S — CID 135273199

About 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 135273199) has the molecular formula C37H38ClF3N8O5S and a molecular weight of 799.28 g/mol. Its IUPAC name is 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 135273199
• Molecular Formula: C37H38ClF3N8O5S
• Molecular Weight: 799.28 g/mol
• Exact Mass: 798.23
• IUPAC Name: 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: C=C1CCC(n2ncc(OCCN3CCN(CCOc4ccc(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)cc4)CC3)c(Cl)c2=O)C(=O)N1
• InChI: InChI=1S/C37H38ClF3N8O5S/c1-23-4-11-29(32(50)44-23)49-33(51)31(38)30(22-43-49)54-19-17-46-14-12-45(13-15-46)16-18-53-27-9-7-25(8-10-27)48-35(55)47(34(52)36(48,2)3)26-6-5-24(21-42)28(20-26)37(39,40)41/h5-10,20,22,29H,1,4,11-19H2,2-3H3,(H,44,50)
• InChIKey: MEZBYJOOLMCQNC-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 136.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.28
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 135273199) is 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is C=C1CCC(n2ncc(OCCN3CCN(CCOc4ccc(N5C(=S)N(c6ccc(C#N)c(C(F)(F)F)c6)C(=O)C5(C)C)cc4)CC3)c(Cl)c2=O)C(=O)N1.

What is the InChIKey of 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is MEZBYJOOLMCQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClF3N8O5S/c1-23-4-11-29(32(50)44-23)49-33(51)31(38)30(22-43-49)54-19-17-46-14-12-45(13-15-46)16-18-53-27-9-7-25(8-10-27)48-35(55)47(34(52)36(48,2)3)26-6-5-24(21-42)28(20-26)37(39,40)41/h5-10,20,22,29H,1,4,11-19H2,2-3H3,(H,44,50).

What are the key properties of 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 799.28 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[4-[2-[5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 135273199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).