benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate

C37H45F3N4O4S — CID 162529764

About benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate

benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate (PubChem CID 162529764) has the molecular formula C37H45F3N4O4S and a molecular weight of 698.85 g/mol. Its IUPAC name is benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate
• PubChem CID: 162529764
• Molecular Formula: C37H45F3N4O4S
• Molecular Weight: 698.85 g/mol
• Exact Mass: 698.31
• IUPAC Name: benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate
• SMILES: CC1CC(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)CC(C)N1CC(=O)OCc1ccccc1
• InChI: InChI=1S/C37H45F3N4O4S/c1-24-18-27(19-25(2)42(24)22-33(45)48-23-26-8-6-5-7-9-26)16-17-47-31-14-12-29(13-15-31)44-35(49)43(34(46)36(44,3)4)30-11-10-28(21-41)32(20-30)37(38,39)40/h5-11,20,24-25,27,29,31H,12-19,22-23H2,1-4H3
• InChIKey: GTRQJIXQWQKSST-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 86.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.85
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate?

The IUPAC name of benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate (CID 162529764) is benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate.

What is the SMILES notation for benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate?

The canonical SMILES for benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate is CC1CC(CCOC2CCC(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)CC(C)N1CC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate?

The InChIKey is GTRQJIXQWQKSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3N4O4S/c1-24-18-27(19-25(2)42(24)22-33(45)48-23-26-8-6-5-7-9-26)16-17-47-31-14-12-29(13-15-31)44-35(49)43(34(46)36(44,3)4)30-11-10-28(21-41)32(20-30)37(38,39)40/h5-11,20,24-25,27,29,31H,12-19,22-23H2,1-4H3.

What are the key properties of benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate?

benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate has a molecular weight of 698.85 g/mol, XLogP of 7.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]acetate is sourced from PubChem (CID 162529764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).