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

C39H44F6N8O4S — CID 172503304

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

N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (PubChem CID 172503304) has the molecular formula C39H44F6N8O4S and a molecular weight of 834.89 g/mol. Its IUPAC name is N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
• PubChem CID: 172503304
• Molecular Formula: C39H44F6N8O4S
• Molecular Weight: 834.89 g/mol
• Exact Mass: 834.31
• IUPAC Name: N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide
• SMILES: CC(=O)Nc1ccc(C2CCC(=O)NC2=O)nc1N1CCN(CCCC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@@H]1C(F)(F)F
• InChI: InChI=1S/C39H44F6N8O4S/c1-22(54)47-30-14-13-29(27-12-15-32(55)49-34(27)56)48-33(30)51-18-17-50(21-31(51)39(43,44)45)16-4-5-23-6-9-25(10-7-23)53-36(58)52(35(57)37(53,2)3)26-11-8-24(20-46)28(19-26)38(40,41)42/h8,11,13-14,19,23,25,27,31H,4-7,9-10,12,15-18,21H2,1-3H3,(H,47,54)(H,49,55,56)/t23?,25?,27?,31-/m1/s1
• InChIKey: ANLNRQDIOHWZQN-GGRFUEBGSA-N
• XLogP: 6.25
• TPSA: 141.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.89
LogP ≤ 5	6.25
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 N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide?

The IUPAC name of N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide (CID 172503304) is N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide.

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

The canonical SMILES for N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide is CC(=O)Nc1ccc(C2CCC(=O)NC2=O)nc1N1CCN(CCCC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)C[C@@H]1C(F)(F)F.

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

The InChIKey is ANLNRQDIOHWZQN-GGRFUEBGSA-N. The full InChI is InChI=1S/C39H44F6N8O4S/c1-22(54)47-30-14-13-29(27-12-15-32(55)49-34(27)56)48-33(30)51-18-17-50(21-31(51)39(43,44)45)16-4-5-23-6-9-25(10-7-23)53-36(58)52(35(57)37(53,2)3)26-11-8-24(20-46)28(19-26)38(40,41)42/h8,11,13-14,19,23,25,27,31H,4-7,9-10,12,15-18,21H2,1-3H3,(H,47,54)(H,49,55,56)/t23?,25?,27?,31-/m1/s1.

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

N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide has a molecular weight of 834.89 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2R)-4-[3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]propyl]-2-(trifluoromethyl)piperazin-1-yl]-6-(2,6-dioxopiperidin-3-yl)-3-pyridinyl]acetamide is sourced from PubChem (CID 172503304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).