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

C39H47F3N8O5S — CID 166553463

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

2-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (PubChem CID 166553463) has the molecular formula C39H47F3N8O5S and a molecular weight of 796.92 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
• PubChem CID: 166553463
• Molecular Formula: C39H47F3N8O5S
• Molecular Weight: 796.92 g/mol
• Exact Mass: 796.33
• IUPAC Name: 2-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
• SMILES: C[C@@H]1CC(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc(C2CCC(=O)NC2=O)nc1
• InChI: InChI=1S/C39H47F3N8O5S/c1-22-15-24(16-23(2)48(22)21-34(52)46-25-5-11-31(44-19-25)29-10-12-33(51)47-35(29)53)13-14-55-28-8-6-26(7-9-28)50-37(56)49(36(54)38(50,3)4)27-17-30(39(40,41)42)32(18-43)45-20-27/h5,11,17,19-20,22-24,26,28-29H,6-10,12-16,21H2,1-4H3,(H,46,52)(H,47,51,53)/t22-,23+,24?,26?,28?,29?
• InChIKey: WMMAIILYJLZVMR-HZCRCHPMSA-N
• XLogP: 5.44
• TPSA: 160.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.92
LogP ≤ 5	5.44
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-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?

The IUPAC name of 2-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (CID 166553463) is 2-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide.

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

The canonical SMILES for 2-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide is C[C@@H]1CC(CCOC2CCC(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1ccc(C2CCC(=O)NC2=O)nc1.

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

The InChIKey is WMMAIILYJLZVMR-HZCRCHPMSA-N. The full InChI is InChI=1S/C39H47F3N8O5S/c1-22-15-24(16-23(2)48(22)21-34(52)46-25-5-11-31(44-19-25)29-10-12-33(51)47-35(29)53)13-14-55-28-8-6-26(7-9-28)50-37(56)49(36(54)38(50,3)4)27-17-30(39(40,41)42)32(18-43)45-20-27/h5,11,17,19-20,22-24,26,28-29H,6-10,12-16,21H2,1-4H3,(H,46,52)(H,47,51,53)/t22-,23+,24?,26?,28?,29?.

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

2-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide has a molecular weight of 796.92 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 166553463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).