About 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118182408) has the molecular formula C27H23F3N4O2S
and a molecular weight of 524.57 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
Molecular Properties
| Compound Name | 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile |
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| PubChem CID | 118182408 |
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| Molecular Formula | C27H23F3N4O2S |
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| Molecular Weight | 524.57 g/mol |
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| Exact Mass | 524.15 |
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| IUPAC Name | 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile |
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| SMILES | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cc1 |
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| InChI | InChI=1S/C27H23F3N4O2S/c1-26(2)24(35)34(21-7-4-20(17-31)23(16-21)27(28,29)30)25(37)33(26)14-3-15-36-22-8-5-18(6-9-22)19-10-12-32-13-11-19/h4-13,16H,3,14-15H2,1-2H3 |
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| InChIKey | YPGWANBKIOTXSY-UHFFFAOYSA-N |
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| XLogP | 5.82 |
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| TPSA | 69.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.57 |
| LogP ≤ 5 | 5.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118182408) is 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCOc1ccc(-c2ccncc2)cc1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is YPGWANBKIOTXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O2S/c1-26(2)24(35)34(21-7-4-20(17-31)23(16-21)27(28,29)30)25(37)33(26)14-3-15-36-22-8-5-18(6-9-22)19-10-12-32-13-11-19/h4-13,16H,3,14-15H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 524.57 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-[3-(4-pyridin-4-ylphenoxy)propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118182408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).