4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
C28H31F3N6O4S — CID 154945214
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
SMILESCCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(C(=O)O)C(C)C1
InChIInChI=1S/C28H31F3N6O4S/c1-5-18-12-19(6-7-23(18)41-11-10-34-8-9-35(26(39)40)17(2)16-34)37-25(42)36(24(38)27(37,3)4)20-13-21(28(29,30)31)22(14-32)33-15-20/h6-7,12-13,15,17H,5,8-11,16H2,1-4H3,(H,39,40)
InChIKeyJFIFSMAXOBJTAI-UHFFFAOYSA-N
MW604.66 g/mol
LogP4.51
Rot. Bonds7
About 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid
4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 154945214) has the molecular formula C28H31F3N6O4S and a molecular weight of 604.66 g/mol. Its IUPAC name is 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid.
Molecular Properties
| Compound Name | 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid |
|---|---|
| PubChem CID | 154945214 |
| Molecular Formula | C28H31F3N6O4S |
| Molecular Weight | 604.66 g/mol |
| Exact Mass | 604.21 |
| IUPAC Name | 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid |
| SMILES | CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(C(=O)O)C(C)C1 |
| InChI | InChI=1S/C28H31F3N6O4S/c1-5-18-12-19(6-7-23(18)41-11-10-34-8-9-35(26(39)40)17(2)16-34)37-25(42)36(24(38)27(37,3)4)20-13-21(28(29,30)31)22(14-32)33-15-20/h6-7,12-13,15,17H,5,8-11,16H2,1-4H3,(H,39,40) |
| InChIKey | JFIFSMAXOBJTAI-UHFFFAOYSA-N |
| XLogP | 4.51 |
| TPSA | 113.24 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 604.66 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 1 |
| 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 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid (CID 154945214) is 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid is CCc1cc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCN(C(=O)O)C(C)C1.
What is the InChIKey of 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is JFIFSMAXOBJTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O4S/c1-5-18-12-19(6-7-23(18)41-11-10-34-8-9-35(26(39)40)17(2)16-34)37-25(42)36(24(38)27(37,3)4)20-13-21(28(29,30)31)22(14-32)33-15-20/h6-7,12-13,15,17H,5,8-11,16H2,1-4H3,(H,39,40).
What are the key properties of 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid?
4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 604.66 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-ethylphenoxy]ethyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154945214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154945214 — identifiers, structure, computed properties (public domain)
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