About N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide
N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide (PubChem CID 22052587) has the molecular formula C22H26F3N5O5S
and a molecular weight of 529.54 g/mol. Its IUPAC name is N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide |
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| PubChem CID | 22052587 |
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| Molecular Formula | C22H26F3N5O5S |
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| Molecular Weight | 529.54 g/mol |
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| Exact Mass | 529.16 |
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| IUPAC Name | N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide |
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| SMILES | O=C(NO)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1 |
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| InChI | InChI=1S/C22H26F3N5O5S/c23-22(24,25)16-2-4-17(5-3-16)35-18-6-12-30(13-7-18)36(33,34)21(19(31)28-32)8-14-29(15-9-21)20-26-10-1-11-27-20/h1-5,10-11,18,32H,6-9,12-15H2,(H,28,31) |
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| InChIKey | SDZSMKJRAOZCHI-UHFFFAOYSA-N |
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| XLogP | 2.21 |
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| TPSA | 124.96 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.54 |
| LogP ≤ 5 | 2.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide (CID 22052587) is N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide is O=C(NO)C1(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)CCN(c2ncccn2)CC1.
What is the InChIKey of N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide?
The InChIKey is SDZSMKJRAOZCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O5S/c23-22(24,25)16-2-4-17(5-3-16)35-18-6-12-30(13-7-18)36(33,34)21(19(31)28-32)8-14-29(15-9-21)20-26-10-1-11-27-20/h1-5,10-11,18,32H,6-9,12-15H2,(H,28,31).
What are the key properties of N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide?
N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-pyrimidin-2-yl-4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 22052587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).