About (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone
(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone (PubChem CID 162365318) has the molecular formula C21H29F2N3O6S2
and a molecular weight of 521.61 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone.
Molecular Properties
| Compound Name | (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone |
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| PubChem CID | 162365318 |
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| Molecular Formula | C21H29F2N3O6S2 |
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| Molecular Weight | 521.61 g/mol |
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| Exact Mass | 521.15 |
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| IUPAC Name | (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone |
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| SMILES | O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CC[C@@H](O)C3)cc2)C1)N1CCC(F)(F)CC1 |
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| InChI | InChI=1S/C21H29F2N3O6S2/c22-21(23)8-12-24(13-9-21)20(28)16-2-1-10-25(14-16)33(29,30)18-3-5-19(6-4-18)34(31,32)26-11-7-17(27)15-26/h3-6,16-17,27H,1-2,7-15H2/t16-,17-/m1/s1 |
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| InChIKey | MEFQTZUERZKASU-IAGOWNOFSA-N |
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| XLogP | 1.10 |
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| TPSA | 115.30 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.61 |
| LogP ≤ 5 | 1.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone (CID 162365318) is (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone is O=C([C@@H]1CCCN(S(=O)(=O)c2ccc(S(=O)(=O)N3CC[C@@H](O)C3)cc2)C1)N1CCC(F)(F)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone?
The InChIKey is MEFQTZUERZKASU-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H29F2N3O6S2/c22-21(23)8-12-24(13-9-21)20(28)16-2-1-10-25(14-16)33(29,30)18-3-5-19(6-4-18)34(31,32)26-11-7-17(27)15-26/h3-6,16-17,27H,1-2,7-15H2/t16-,17-/m1/s1.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone has a molecular weight of 521.61 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[(3R)-1-[4-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 162365318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).