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

C38H40ClF3N8O7S — CID 177295906

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

4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 177295906) has the molecular formula C38H40ClF3N8O7S and a molecular weight of 845.30 g/mol. Its IUPAC name is 4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 177295906
• Molecular Formula: C38H40ClF3N8O7S
• Molecular Weight: 845.30 g/mol
• Exact Mass: 844.24
• IUPAC Name: 4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCN2CCN(CCOc3cnn(C4CCC(=O)NC4=O)c(=O)c3Cl)CC2)cc1
• InChI: InChI=1S/C38H40ClF3N8O7S/c1-37(2)35(54)48(26-4-3-24(22-43)28(21-26)38(40,41)42)36(58)49(37)25-5-7-27(8-6-25)56-20-19-55-17-15-46-11-13-47(14-12-46)16-18-57-30-23-44-50(34(53)32(30)39)29-9-10-31(51)45-33(29)52/h3-8,21,23,29H,9-20H2,1-2H3,(H,45,51,52)
• InChIKey: OMSYFVXDBPYXCS-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 162.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.30
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 177295906) is 4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCN2CCN(CCOc3cnn(C4CCC(=O)NC4=O)c(=O)c3Cl)CC2)cc1.

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

The InChIKey is OMSYFVXDBPYXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40ClF3N8O7S/c1-37(2)35(54)48(26-4-3-24(22-43)28(21-26)38(40,41)42)36(58)49(37)25-5-7-27(8-6-25)56-20-19-55-17-15-46-11-13-47(14-12-46)16-18-57-30-23-44-50(34(53)32(30)39)29-9-10-31(51)45-33(29)52/h3-8,21,23,29H,9-20H2,1-2H3,(H,45,51,52).

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

4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 845.30 g/mol, XLogP of 3.77, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-[2-[4-[2-[5-chloro-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridazin-4-yl]oxyethyl]piperazin-1-yl]ethoxy]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 177295906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).