About 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione
1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione (PubChem CID 4272991) has the molecular formula C33H31FN2O4
and a molecular weight of 538.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione.
Molecular Properties
| Compound Name | 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione |
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| PubChem CID | 4272991 |
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| Molecular Formula | C33H31FN2O4 |
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| Molecular Weight | 538.62 g/mol |
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| Exact Mass | 538.23 |
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| IUPAC Name | 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione |
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| SMILES | Cc1ccc(=O)n(C(C(=O)c2ccc(F)cc2)C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1 |
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| InChI | InChI=1S/C33H31FN2O4/c1-23-12-17-29(37)36(22-23)30(31(38)24-13-15-28(34)16-14-24)32(39)35-20-18-27(19-21-35)33(40,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,22,27,30,40H,18-21H2,1H3 |
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| InChIKey | VFSRRWUJPOEPJM-UHFFFAOYSA-N |
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| XLogP | 4.89 |
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| TPSA | 79.61 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 538.62 |
| LogP ≤ 5 | 4.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
The IUPAC name of 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione (CID 4272991) is 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione is Cc1ccc(=O)n(C(C(=O)c2ccc(F)cc2)C(=O)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
The InChIKey is VFSRRWUJPOEPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN2O4/c1-23-12-17-29(37)36(22-23)30(31(38)24-13-15-28(34)16-14-24)32(39)35-20-18-27(19-21-35)33(40,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-17,22,27,30,40H,18-21H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione?
1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione has a molecular weight of 538.62 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-2-(5-methyl-2-oxo-1-pyridinyl)propane-1,3-dione is sourced from PubChem (CID 4272991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).