2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide

C44H39F4N7O6S — CID 171725625

About 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide (PubChem CID 171725625) has the molecular formula C44H39F4N7O6S and a molecular weight of 869.90 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide
• PubChem CID: 171725625
• Molecular Formula: C44H39F4N7O6S
• Molecular Weight: 869.90 g/mol
• Exact Mass: 869.26
• IUPAC Name: 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Nc3cccc4c3ccc3occ(C5CCC(=O)NC5=O)c34)CC2)c(F)c1
• InChI: InChI=1S/C44H39F4N7O6S/c1-43(2)41(59)54(26-7-6-25(22-49)32(20-26)44(46,47)48)42(62)55(43)27-8-11-35(33(45)21-27)60-19-18-52-14-16-53(17-15-52)23-38(57)50-34-5-3-4-29-28(34)9-12-36-39(29)31(24-61-36)30-10-13-37(56)51-40(30)58/h3-9,11-12,20-21,24,30H,10,13-19,23H2,1-2H3,(H,50,57)(H,51,56,58)
• InChIKey: HHNQHOVFONZPMG-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 151.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.90
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide?

The IUPAC name of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide (CID 171725625) is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide.

What is the SMILES notation for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide?

The canonical SMILES for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Nc3cccc4c3ccc3occ(C5CCC(=O)NC5=O)c34)CC2)c(F)c1.

What is the InChIKey of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide?

The InChIKey is HHNQHOVFONZPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F4N7O6S/c1-43(2)41(59)54(26-7-6-25(22-49)32(20-26)44(46,47)48)42(62)55(43)27-8-11-35(33(45)21-27)60-19-18-52-14-16-53(17-15-52)23-38(57)50-34-5-3-4-29-28(34)9-12-36-39(29)31(24-61-36)30-10-13-37(56)51-40(30)58/h3-9,11-12,20-21,24,30H,10,13-19,23H2,1-2H3,(H,50,57)(H,51,56,58).

What are the key properties of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide?

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide has a molecular weight of 869.90 g/mol, XLogP of 6.69, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethyl]piperazin-1-yl]-N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1]benzofuran-6-yl]acetamide is sourced from PubChem (CID 171725625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).