About 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid
1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155526834) has the molecular formula C20H20ClF3N2O4
and a molecular weight of 444.84 g/mol. Its IUPAC name is 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
Molecular Properties
| Compound Name | 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid |
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| PubChem CID | 155526834 |
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| Molecular Formula | C20H20ClF3N2O4 |
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| Molecular Weight | 444.84 g/mol |
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| Exact Mass | 444.11 |
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| IUPAC Name | 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid |
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| SMILES | O=C(O)C1CCCN(CCO/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1 |
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| InChI | InChI=1S/C20H20ClF3N2O4/c21-17-10-14(20(22,23)24)3-5-16(17)18-6-4-15(30-18)11-25-29-9-8-26-7-1-2-13(12-26)19(27)28/h3-6,10-11,13H,1-2,7-9,12H2,(H,27,28)/b25-11+ |
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| InChIKey | YBXTVILBSFOYAQ-OPEKNORGSA-N |
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| XLogP | 4.77 |
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| TPSA | 75.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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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 | 444.84 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155526834) is 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCO/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1.
What is the InChIKey of 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is YBXTVILBSFOYAQ-OPEKNORGSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4/c21-17-10-14(20(22,23)24)3-5-16(17)18-6-4-15(30-18)11-25-29-9-8-26-7-1-2-13(12-26)19(27)28/h3-6,10-11,13H,1-2,7-9,12H2,(H,27,28)/b25-11+.
What are the key properties of 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 444.84 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-[5-[2-chloro-4-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155526834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).