About 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid
2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid (PubChem CID 67415229) has the molecular formula C27H29FN2O6S
and a molecular weight of 528.60 g/mol. Its IUPAC name is 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid.
Molecular Properties
| Compound Name | 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid |
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| PubChem CID | 67415229 |
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| Molecular Formula | C27H29FN2O6S |
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| Molecular Weight | 528.60 g/mol |
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| Exact Mass | 528.17 |
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| IUPAC Name | 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid |
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| SMILES | CCCc1ccccc1C1(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN(C(=O)O)C(F)C1 |
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| InChI | InChI=1S/C27H29FN2O6S/c1-3-6-19-7-4-5-8-23(19)27(14-16-30(26(32)33)24(28)18-27)36-21-13-15-29(25(31)17-21)20-9-11-22(12-10-20)37(2,34)35/h4-5,7-13,15,17,24H,3,6,14,16,18H2,1-2H3,(H,32,33) |
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| InChIKey | PYQABQVAEVNXOS-UHFFFAOYSA-N |
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| XLogP | 4.54 |
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| TPSA | 105.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.60 |
| LogP ≤ 5 | 4.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid (CID 67415229) is 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid is CCCc1ccccc1C1(Oc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN(C(=O)O)C(F)C1.
What is the InChIKey of 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid?
The InChIKey is PYQABQVAEVNXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O6S/c1-3-6-19-7-4-5-8-23(19)27(14-16-30(26(32)33)24(28)18-27)36-21-13-15-29(25(31)17-21)20-9-11-22(12-10-20)37(2,34)35/h4-5,7-13,15,17,24H,3,6,14,16,18H2,1-2H3,(H,32,33).
What are the key properties of 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid?
2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid has a molecular weight of 528.60 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-(2-propylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67415229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).