About 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 69014303) has the molecular formula C23H20ClF3N2O2S
and a molecular weight of 480.94 g/mol. Its IUPAC name is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one |
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| PubChem CID | 69014303 |
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| Molecular Formula | C23H20ClF3N2O2S |
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| Molecular Weight | 480.94 g/mol |
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| Exact Mass | 480.09 |
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| IUPAC Name | 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one |
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| SMILES | Cc1ccc(C=C2SC(N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)=NC2=O)cc1 |
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| InChI | InChI=1S/C23H20ClF3N2O2S/c1-14-2-4-15(5-3-14)12-19-20(30)28-21(32-19)29-10-8-22(31,9-11-29)16-6-7-18(24)17(13-16)23(25,26)27/h2-7,12-13,31H,8-11H2,1H3 |
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| InChIKey | KQOKARQPRKDPOL-UHFFFAOYSA-N |
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| XLogP | 5.62 |
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| TPSA | 52.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.94 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one (CID 69014303) is 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is Cc1ccc(C=C2SC(N3CCC(O)(c4ccc(Cl)c(C(F)(F)F)c4)CC3)=NC2=O)cc1.
What is the InChIKey of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is KQOKARQPRKDPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O2S/c1-14-2-4-15(5-3-14)12-19-20(30)28-21(32-19)29-10-8-22(31,9-11-29)16-6-7-18(24)17(13-16)23(25,26)27/h2-7,12-13,31H,8-11H2,1H3.
What are the key properties of 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one?
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 480.94 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 69014303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).