About N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 87264027) has the molecular formula C20H32F3N7O3
and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.
Molecular Properties
| Compound Name | N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide |
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| PubChem CID | 87264027 |
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| Molecular Formula | C20H32F3N7O3 |
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| Molecular Weight | 475.52 g/mol |
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| Exact Mass | 475.25 |
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| IUPAC Name | N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide |
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| SMILES | CCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(F)(F)F)c(N2CCN(CC)CC2)n1 |
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| InChI | InChI=1S/C20H32F3N7O3/c1-3-5-6-7-15(13-30(33)14-31)18(32)26-27-19-24-12-16(20(21,22)23)17(25-19)29-10-8-28(4-2)9-11-29/h12,14-15,33H,3-11,13H2,1-2H3,(H,26,32)(H,24,25,27)/t15-/m1/s1 |
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| InChIKey | IFKBXQDDDAMKBX-OAHLLOKOSA-N |
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| XLogP | 2.12 |
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| TPSA | 113.93 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 475.52 |
| LogP ≤ 5 | 2.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 87264027) is N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is CCCCC[C@H](CN(O)C=O)C(=O)NNc1ncc(C(F)(F)F)c(N2CCN(CC)CC2)n1.
What is the InChIKey of N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is IFKBXQDDDAMKBX-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H32F3N7O3/c1-3-5-6-7-15(13-30(33)14-31)18(32)26-27-19-24-12-16(20(21,22)23)17(25-19)29-10-8-28(4-2)9-11-29/h12,14-15,33H,3-11,13H2,1-2H3,(H,26,32)(H,24,25,27)/t15-/m1/s1.
What are the key properties of N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 475.52 g/mol, XLogP of 2.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[[[4-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 87264027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).