2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid

C28H33F5N4O4S — CID 162425994

About 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid (PubChem CID 162425994) has the molecular formula C28H33F5N4O4S and a molecular weight of 616.65 g/mol. Its IUPAC name is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid
• PubChem CID: 162425994
• Molecular Formula: C28H33F5N4O4S
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.21
• IUPAC Name: 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCC2CCN(CC(=O)O)CC2(F)F)CC1
• InChI: InChI=1S/C28H33F5N4O4S/c1-26(2)24(40)36(20-4-3-17(14-34)22(13-20)28(31,32)33)25(42)37(26)19-5-7-21(8-6-19)41-12-10-18-9-11-35(15-23(38)39)16-27(18,29)30/h3-4,13,18-19,21H,5-12,15-16H2,1-2H3,(H,38,39)
• InChIKey: LRYWQADOKNHCQG-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 97.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid (CID 162425994) is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1CCC(OCCC2CCN(CC(=O)O)CC2(F)F)CC1.

What is the InChIKey of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid?

The InChIKey is LRYWQADOKNHCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F5N4O4S/c1-26(2)24(40)36(20-4-3-17(14-34)22(13-20)28(31,32)33)25(42)37(26)19-5-7-21(8-6-19)41-12-10-18-9-11-35(15-23(38)39)16-27(18,29)30/h3-4,13,18-19,21H,5-12,15-16H2,1-2H3,(H,38,39).

What are the key properties of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid?

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid has a molecular weight of 616.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-3,3-difluoropiperidin-1-yl]acetic acid is sourced from PubChem (CID 162425994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).