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-7-yl]acetamide

C44H39F4N7O6S — CID 171725580

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-7-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-7-yl]acetamide (PubChem CID 171725580) 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-7-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-7-yl]acetamide
• PubChem CID: 171725580
• 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-7-yl]acetamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Nc3ccc4c(ccc5occ(C6CCC(=O)NC6=O)c54)c3)CC2)c(F)c1
• InChI: InChI=1S/C44H39F4N7O6S/c1-43(2)41(59)54(28-6-3-26(22-49)33(20-28)44(46,47)48)42(62)55(43)29-7-11-35(34(45)21-29)60-18-17-52-13-15-53(16-14-52)23-38(57)50-27-5-8-30-25(19-27)4-10-36-39(30)32(24-61-36)31-9-12-37(56)51-40(31)58/h3-8,10-11,19-21,24,31H,9,12-18,23H2,1-2H3,(H,50,57)(H,51,56,58)
• InChIKey: VTLUIMUFRRFHML-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-7-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-7-yl]acetamide (CID 171725580) 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-7-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-7-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-7-yl]acetamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Nc3ccc4c(ccc5occ(C6CCC(=O)NC6=O)c54)c3)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-7-yl]acetamide?

The InChIKey is VTLUIMUFRRFHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F4N7O6S/c1-43(2)41(59)54(28-6-3-26(22-49)33(20-28)44(46,47)48)42(62)55(43)29-7-11-35(34(45)21-29)60-18-17-52-13-15-53(16-14-52)23-38(57)50-27-5-8-30-25(19-27)4-10-36-39(30)32(24-61-36)31-9-12-37(56)51-40(31)58/h3-8,10-11,19-21,24,31H,9,12-18,23H2,1-2H3,(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-7-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-7-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-7-yl]acetamide is sourced from PubChem (CID 171725580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).