2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

C33H36F6N4O6S — CID 154944350

About 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 154944350) has the molecular formula C33H36F6N4O6S and a molecular weight of 730.73 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]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 154944350
• Molecular Formula: C33H36F6N4O6S
• Molecular Weight: 730.73 g/mol
• Exact Mass: 730.23
• IUPAC Name: 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCC1CCN(C(C)C(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H35F3N4O4S.C2HF3O2/c1-5-21-16-24(8-9-26(21)42-15-12-20-10-13-36(14-11-20)19(2)27(39)40)38-29(43)37(28(41)30(38,3)4)23-7-6-22(18-35)25(17-23)31(32,33)34;3-2(4,5)1(6)7/h6-9,16-17,19-20H,5,10-15H2,1-4H3,(H,39,40);(H,6,7)
• InChIKey: LJLTURRXJAVGAI-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 134.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.73
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
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 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 154944350) is 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic 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]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCC1CCN(C(C)C(=O)O)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LJLTURRXJAVGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O4S.C2HF3O2/c1-5-21-16-24(8-9-26(21)42-15-12-20-10-13-36(14-11-20)19(2)27(39)40)38-29(43)37(28(41)30(38,3)4)23-7-6-22(18-35)25(17-23)31(32,33)34;3-2(4,5)1(6)7/h6-9,16-17,19-20H,5,10-15H2,1-4H3,(H,39,40);(H,6,7).

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]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?

2-[4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 730.73 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-ethylphenoxy]ethyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154944350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).