About [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid
[1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid (PubChem CID 70684063) has the molecular formula C26H28F2N2O7
and a molecular weight of 518.51 g/mol. Its IUPAC name is [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid.
Molecular Properties
| Compound Name | [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid |
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| PubChem CID | 70684063 |
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| Molecular Formula | C26H28F2N2O7 |
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| Molecular Weight | 518.51 g/mol |
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| Exact Mass | 518.19 |
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| IUPAC Name | [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid |
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| SMILES | O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccc(F)cc3)CC[C@H]2O)CC1 |
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| InChI | InChI=1S/C24H26F2N2O3.C2H2O4/c25-19-5-1-16(2-6-19)23(30)17-9-12-27(13-10-17)21-15-28(14-11-22(21)29)24(31)18-3-7-20(26)8-4-18;3-1(4)2(5)6/h1-8,17,21-22,29H,9-15H2;(H,3,4)(H,5,6)/t21-,22-;/m1./s1 |
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| InChIKey | AMSJUDAGEJQOBX-HLUKFBSCSA-N |
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| XLogP | 2.29 |
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| TPSA | 135.45 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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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 | 518.51 |
| LogP ≤ 5 | 2.29 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid (CID 70684063) is [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN([C@@H]2CN(C(=O)c3ccc(F)cc3)CC[C@H]2O)CC1.
What is the InChIKey of [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
The InChIKey is AMSJUDAGEJQOBX-HLUKFBSCSA-N. The full InChI is InChI=1S/C24H26F2N2O3.C2H2O4/c25-19-5-1-16(2-6-19)23(30)17-9-12-27(13-10-17)21-15-28(14-11-22(21)29)24(31)18-3-7-20(26)8-4-18;3-1(4)2(5)6/h1-8,17,21-22,29H,9-15H2;(H,3,4)(H,5,6)/t21-,22-;/m1./s1.
What are the key properties of [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid?
[1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid has a molecular weight of 518.51 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3R,4R)-1-(4-fluorobenzoyl)-4-hydroxypiperidin-3-yl]piperidin-4-yl]-(4-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 70684063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).