About 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 19006079) has the molecular formula C23H24F6N4OS
and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
Molecular Properties
| Compound Name | 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole |
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| PubChem CID | 19006079 |
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| Molecular Formula | C23H24F6N4OS |
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| Molecular Weight | 518.53 g/mol |
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| Exact Mass | 518.16 |
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| IUPAC Name | 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole |
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| SMILES | FC(F)(F)c1cccc(-c2csc(-n3ncc(COCCCN4CCCCC4)c3C(F)(F)F)n2)c1 |
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| InChI | InChI=1S/C23H24F6N4OS/c24-22(25,26)18-7-4-6-16(12-18)19-15-35-21(31-19)33-20(23(27,28)29)17(13-30-33)14-34-11-5-10-32-8-2-1-3-9-32/h4,6-7,12-13,15H,1-3,5,8-11,14H2 |
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| InChIKey | XFWBZIWSBXILKJ-UHFFFAOYSA-N |
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| XLogP | 6.43 |
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| TPSA | 43.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.53 |
| LogP ≤ 5 | 6.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 19006079) is 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is FC(F)(F)c1cccc(-c2csc(-n3ncc(COCCCN4CCCCC4)c3C(F)(F)F)n2)c1.
What is the InChIKey of 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is XFWBZIWSBXILKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N4OS/c24-22(25,26)18-7-4-6-16(12-18)19-15-35-21(31-19)33-20(23(27,28)29)17(13-30-33)14-34-11-5-10-32-8-2-1-3-9-32/h4,6-7,12-13,15H,1-3,5,8-11,14H2.
What are the key properties of 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 518.53 g/mol, XLogP of 6.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-piperidin-1-ylpropoxymethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 19006079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).