About (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide
(3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide (PubChem CID 10275545) has the molecular formula C21H19F3N4O4
and a molecular weight of 448.40 g/mol. Its IUPAC name is (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide.
Molecular Properties
| Compound Name | (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide |
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| PubChem CID | 10275545 |
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| Molecular Formula | C21H19F3N4O4 |
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| Molecular Weight | 448.40 g/mol |
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| Exact Mass | 448.14 |
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| IUPAC Name | (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide |
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| SMILES | O=C(N[C@@H]1COC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1 |
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| InChI | InChI=1S/C21H19F3N4O4/c22-21(23,24)20-26-15-3-1-2-4-17(15)28(20)9-12-5-7-13(8-6-12)18(29)25-16-11-32-10-14(16)19(30)27-31/h1-8,14,16,31H,9-11H2,(H,25,29)(H,27,30)/t14-,16+/m0/s1 |
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| InChIKey | JADBDFQEPJQPBJ-GOEBONIOSA-N |
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| XLogP | 2.35 |
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| TPSA | 105.48 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 448.40 |
| LogP ≤ 5 | 2.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide?
The IUPAC name of (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide (CID 10275545) is (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide?
The canonical SMILES for (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide is O=C(N[C@@H]1COC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1.
What is the InChIKey of (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide?
The InChIKey is JADBDFQEPJQPBJ-GOEBONIOSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c22-21(23,24)20-26-15-3-1-2-4-17(15)28(20)9-12-5-7-13(8-6-12)18(29)25-16-11-32-10-14(16)19(30)27-31/h1-8,14,16,31H,9-11H2,(H,25,29)(H,27,30)/t14-,16+/m0/s1.
What are the key properties of (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide?
(3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide has a molecular weight of 448.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-hydroxy-4-[[4-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoyl]amino]oxolane-3-carboxamide is sourced from PubChem (CID 10275545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).