About N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 135598581) has the molecular formula C20H29F3N6O4
and a molecular weight of 474.48 g/mol. Its IUPAC name is N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
Molecular Properties
| Compound Name | N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide |
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| PubChem CID | 135598581 |
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| Molecular Formula | C20H29F3N6O4 |
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| Molecular Weight | 474.48 g/mol |
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| Exact Mass | 474.22 |
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| IUPAC Name | N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide |
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| SMILES | CCCCC[C@@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)N2CCCCC2)c(C(F)(F)F)n1 |
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| InChI | InChI=1S/C20H29F3N6O4/c1-2-3-5-8-14(12-29(33)13-30)17(31)26-27-19-24-11-15(16(25-19)20(21,22)23)18(32)28-9-6-4-7-10-28/h11,13-14,33H,2-10,12H2,1H3,(H,26,31)(H,24,25,27)/t14-/m0/s1 |
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| InChIKey | DSXJJSXQXPRAGA-AWEZNQCLSA-N |
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| XLogP | 2.61 |
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| TPSA | 127.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 474.48 |
| LogP ≤ 5 | 2.61 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 135598581) is N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CCCCC[C@@H](CN(O)C=O)C(=O)NNc1ncc(C(=O)N2CCCCC2)c(C(F)(F)F)n1.
What is the InChIKey of N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is DSXJJSXQXPRAGA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29F3N6O4/c1-2-3-5-8-14(12-29(33)13-30)17(31)26-27-19-24-11-15(16(25-19)20(21,22)23)18(32)28-9-6-4-7-10-28/h11,13-14,33H,2-10,12H2,1H3,(H,26,31)(H,24,25,27)/t14-/m0/s1.
What are the key properties of N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 474.48 g/mol, XLogP of 2.61, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2S)-2-[[[5-(piperidine-1-carbonyl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 135598581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).