2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide

C41H50F3N7O5S — CID 166553624

About 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide

2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide (PubChem CID 166553624) has the molecular formula C41H50F3N7O5S and a molecular weight of 809.96 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide
• PubChem CID: 166553624
• Molecular Formula: C41H50F3N7O5S
• Molecular Weight: 809.96 g/mol
• Exact Mass: 809.35
• IUPAC Name: 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide
• SMILES: C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc([C@@]2(C)CCC(=O)NC2=O)cc1
• InChI: InChI=1S/C41H50F3N7O5S/c1-25-22-48(23-26(2)49(25)24-35(53)46-29-9-7-28(8-10-29)40(5)17-16-34(52)47-36(40)54)18-19-56-32-14-12-30(13-15-32)51-38(57)50(37(55)39(51,3)4)31-11-6-27(21-45)33(20-31)41(42,43)44/h6-11,20,25-26,30,32H,12-19,22-24H2,1-5H3,(H,46,53)(H,47,52,54)/t25-,26+,30?,32?,40-/m1/s1
• InChIKey: OWQJQOAZXPRVNR-DRGWEFGZSA-N
• XLogP: 5.34
• TPSA: 138.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.96
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide?

The IUPAC name of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide (CID 166553624) is 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide.

What is the SMILES notation for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide?

The canonical SMILES for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide is C[C@@H]1CN(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc([C@@]2(C)CCC(=O)NC2=O)cc1.

What is the InChIKey of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide?

The InChIKey is OWQJQOAZXPRVNR-DRGWEFGZSA-N. The full InChI is InChI=1S/C41H50F3N7O5S/c1-25-22-48(23-26(2)49(25)24-35(53)46-29-9-7-28(8-10-29)40(5)17-16-34(52)47-36(40)54)18-19-56-32-14-12-30(13-15-32)51-38(57)50(37(55)39(51,3)4)31-11-6-27(21-45)33(20-31)41(42,43)44/h6-11,20,25-26,30,32H,12-19,22-24H2,1-5H3,(H,46,53)(H,47,52,54)/t25-,26+,30?,32?,40-/m1/s1.

What are the key properties of 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide?

2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide has a molecular weight of 809.96 g/mol, XLogP of 5.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[4-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]phenyl]acetamide is sourced from PubChem (CID 166553624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).