About N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (PubChem CID 10457004) has the molecular formula C19H30F3N7O3
and a molecular weight of 461.49 g/mol. Its IUPAC name is N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
Molecular Properties
| Compound Name | N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide |
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| PubChem CID | 10457004 |
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| Molecular Formula | C19H30F3N7O3 |
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| Molecular Weight | 461.49 g/mol |
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| Exact Mass | 461.24 |
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| IUPAC Name | N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide |
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| SMILES | CC(C)CCC[C@H](CN(O)C=O)C(=O)NNc1nc(N2CCNCC2)cc(C(F)(F)F)n1 |
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| InChI | InChI=1S/C19H30F3N7O3/c1-13(2)4-3-5-14(11-29(32)12-30)17(31)26-27-18-24-15(19(20,21)22)10-16(25-18)28-8-6-23-7-9-28/h10,12-14,23,32H,3-9,11H2,1-2H3,(H,26,31)(H,24,25,27)/t14-/m1/s1 |
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| InChIKey | LNDGRSQQVFLRBV-CQSZACIVSA-N |
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| XLogP | 1.64 |
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| TPSA | 122.72 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 32 |
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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 | 461.49 |
| LogP ≤ 5 | 1.64 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', '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-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The IUPAC name of N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide (CID 10457004) is N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide.
What is the SMILES notation for N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The canonical SMILES for N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is CC(C)CCC[C@H](CN(O)C=O)C(=O)NNc1nc(N2CCNCC2)cc(C(F)(F)F)n1.
What is the InChIKey of N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
The InChIKey is LNDGRSQQVFLRBV-CQSZACIVSA-N. The full InChI is InChI=1S/C19H30F3N7O3/c1-13(2)4-3-5-14(11-29(32)12-30)17(31)26-27-18-24-15(19(20,21)22)10-16(25-18)28-8-6-23-7-9-28/h10,12-14,23,32H,3-9,11H2,1-2H3,(H,26,31)(H,24,25,27)/t14-/m1/s1.
What are the key properties of N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide?
N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide has a molecular weight of 461.49 g/mol, XLogP of 1.64, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-[(2R)-6-methyl-2-[[[4-piperazin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide is sourced from PubChem (CID 10457004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).