2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate

C43H51F3N6O7S — CID 162662883

About 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate

2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate (PubChem CID 162662883) has the molecular formula C43H51F3N6O7S and a molecular weight of 852.98 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate
• PubChem CID: 162662883
• Molecular Formula: C43H51F3N6O7S
• Molecular Weight: 852.98 g/mol
• Exact Mass: 852.35
• IUPAC Name: 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(-n2cc(COCCOCCOCCOCCOC(=O)CC34CC5CC(CC(C5)C3)C4)nn2)cc1
• InChI: InChI=1S/C43H51F3N6O7S/c1-41(2)39(54)52(36-8-5-33(25-47)37(20-36)43(44,45)46)40(60)50(41)26-29-3-6-35(7-4-29)51-27-34(48-49-51)28-58-14-13-56-10-9-55-11-12-57-15-16-59-38(53)24-42-21-30-17-31(22-42)19-32(18-30)23-42/h3-8,20,27,30-32H,9-19,21-24,26,28H2,1-2H3
• InChIKey: LULBKLSZMVSXJB-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 141.27 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.98
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate?

The IUPAC name of 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate (CID 162662883) is 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate.

What is the SMILES notation for 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate?

The canonical SMILES for 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1Cc1ccc(-n2cc(COCCOCCOCCOCCOC(=O)CC34CC5CC(CC(C5)C3)C4)nn2)cc1.

What is the InChIKey of 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate?

The InChIKey is LULBKLSZMVSXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51F3N6O7S/c1-41(2)39(54)52(36-8-5-33(25-47)37(20-36)43(44,45)46)40(60)50(41)26-29-3-6-35(7-4-29)51-27-34(48-49-51)28-58-14-13-56-10-9-55-11-12-57-15-16-59-38(53)24-42-21-30-17-31(22-42)19-32(18-30)23-42/h3-8,20,27,30-32H,9-19,21-24,26,28H2,1-2H3.

What are the key properties of 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate?

2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate has a molecular weight of 852.98 g/mol, XLogP of 6.79, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 162662883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).