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

C42H55F3N8O4S — CID 166552835

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

2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide (PubChem CID 166552835) has the molecular formula C42H55F3N8O4S and a molecular weight of 825.01 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide
• PubChem CID: 166552835
• Molecular Formula: C42H55F3N8O4S
• Molecular Weight: 825.01 g/mol
• Exact Mass: 824.40
• IUPAC Name: 2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide
• SMILES: COC1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(C2CCC(CCCCN3C[C@@H](C)N(CC(=O)Nc4cc(C5CCC(=O)NC5=O)ccn4)[C@@H](C)C3)CC2)C1(C)C
• InChI: InChI=1S/C42H55F3N8O4S/c1-26-23-50(24-27(2)51(26)25-37(55)48-35-20-29(17-18-47-35)33-15-16-36(54)49-38(33)56)19-7-6-8-28-9-12-31(13-10-28)53-40(58)52(39(57-5)41(53,3)4)32-14-11-30(22-46)34(21-32)42(43,44)45/h11,14,17-18,20-21,26-28,31,33,39H,6-10,12-13,15-16,19,23-25H2,1-5H3,(H,47,48,55)(H,49,54,56)/t26-,27+,28?,31?,33?,39?
• InChIKey: JWXLXIMBHIXVJP-FMFJOHLHSA-N
• XLogP: 6.41
• TPSA: 134.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.01
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide?

The IUPAC name of 2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide (CID 166552835) is 2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide.

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

The canonical SMILES for 2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide is COC1N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N(C2CCC(CCCCN3C[C@@H](C)N(CC(=O)Nc4cc(C5CCC(=O)NC5=O)ccn4)[C@@H](C)C3)CC2)C1(C)C.

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

The InChIKey is JWXLXIMBHIXVJP-FMFJOHLHSA-N. The full InChI is InChI=1S/C42H55F3N8O4S/c1-26-23-50(24-27(2)51(26)25-37(55)48-35-20-29(17-18-47-35)33-15-16-36(54)49-38(33)56)19-7-6-8-28-9-12-31(13-10-28)53-40(58)52(39(57-5)41(53,3)4)32-14-11-30(22-46)34(21-32)42(43,44)45/h11,14,17-18,20-21,26-28,31,33,39H,6-10,12-13,15-16,19,23-25H2,1-5H3,(H,47,48,55)(H,49,54,56)/t26-,27+,28?,31?,33?,39?.

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

2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide has a molecular weight of 825.01 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-methoxy-5,5-dimethyl-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]butyl]-2,6-dimethylpiperazin-1-yl]-N-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 166552835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).