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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide

C₄₀H₃₇F₄N₇O₆S — CID 171725626

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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide (PubChem CID 171725626) has the molecular formula C₄₀H₃₇F₄N₇O₆S and a molecular weight of 819.84 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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide
• PubChem CID: 171725626
• Molecular Formula: C₄₀H₃₇F₄N₇O₆S
• Molecular Weight: 819.84 g/mol
• Exact Mass: 819.25
• 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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Nc3ccc4occ([C@@H]5CCC(=O)NC5=O)c4c3)CC2)c(F)c1
• InChI: InChI=1S/C40H37F4N7O6S/c1-39(2)37(55)50(25-5-3-23(20-45)30(18-25)40(42,43)44)38(58)51(39)26-6-9-33(31(41)19-26)56-16-15-48-11-13-49(14-12-48)21-35(53)46-24-4-8-32-28(17-24)29(22-57-32)27-7-10-34(52)47-36(27)54/h3-6,8-9,17-19,22,27H,7,10-16,21H2,1-2H3,(H,46,53)(H,47,52,54)/t27-/m0/s1
• InChIKey: ORZKRWPVYGRXJL-MHZLTWQESA-N
• XLogP: 5.53
• TPSA: 151.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.84
LogP ≤ 5	5.53
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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide (CID 171725626) 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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCN2CCN(CC(=O)Nc3ccc4occ([C@@H]5CCC(=O)NC5=O)c4c3)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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide?

The InChIKey is ORZKRWPVYGRXJL-MHZLTWQESA-N. The full InChI is InChI=1S/C40H37F4N7O6S/c1-39(2)37(55)50(25-5-3-23(20-45)30(18-25)40(42,43)44)38(58)51(39)26-6-9-33(31(41)19-26)56-16-15-48-11-13-49(14-12-48)21-35(53)46-24-4-8-32-28(17-24)29(22-57-32)27-7-10-34(52)47-36(27)54/h3-6,8-9,17-19,22,27H,7,10-16,21H2,1-2H3,(H,46,53)(H,47,52,54)/t27-/m0/s1.

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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide has a molecular weight of 819.84 g/mol, XLogP of 5.53, 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-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 171725626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171725626 — identifiers, structure, computed properties (public domain)

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