About (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
(E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (PubChem CID 44553640) has the molecular formula C22H22FN3O3
and a molecular weight of 395.43 g/mol. Its IUPAC name is (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide |
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| PubChem CID | 44553640 |
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| Molecular Formula | C22H22FN3O3 |
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| Molecular Weight | 395.43 g/mol |
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| Exact Mass | 395.16 |
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| IUPAC Name | (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide |
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| SMILES | O=C(/C=C/c1cccc(/C=C/C(=O)N2CCCC(c3ccc(F)cc3)C2)n1)NO |
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| InChI | InChI=1S/C22H22FN3O3/c23-18-8-6-16(7-9-18)17-3-2-14-26(15-17)22(28)13-11-20-5-1-4-19(24-20)10-12-21(27)25-29/h1,4-13,17,29H,2-3,14-15H2,(H,25,27)/b12-10+,13-11+ |
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| InChIKey | TZYRYNDMJHXPCW-DCIPZJNNSA-N |
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| XLogP | 3.16 |
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| TPSA | 82.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 29 |
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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 | 395.43 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide (CID 44553640) is (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cccc(/C=C/C(=O)N2CCCC(c3ccc(F)cc3)C2)n1)NO.
What is the InChIKey of (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
The InChIKey is TZYRYNDMJHXPCW-DCIPZJNNSA-N. The full InChI is InChI=1S/C22H22FN3O3/c23-18-8-6-16(7-9-18)17-3-2-14-26(15-17)22(28)13-11-20-5-1-4-19(24-20)10-12-21(27)25-29/h1,4-13,17,29H,2-3,14-15H2,(H,25,27)/b12-10+,13-11+.
What are the key properties of (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide?
(E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide has a molecular weight of 395.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(E)-3-[3-(4-fluorophenyl)piperidin-1-yl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 44553640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).