About 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine
5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine (PubChem CID 146282078) has the molecular formula C28H32ClF2N3O2
and a molecular weight of 516.03 g/mol. Its IUPAC name is 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine.
Molecular Properties
| Compound Name | 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine |
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| PubChem CID | 146282078 |
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| Molecular Formula | C28H32ClF2N3O2 |
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| Molecular Weight | 516.03 g/mol |
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| Exact Mass | 515.22 |
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| IUPAC Name | 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine |
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| SMILES | CCc1c(C)ncc(-c2cnc(OCCOc3ccc(F)cc3Cl)c(F)c2)c1N1CCC(C)(C)CC1 |
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| InChI | InChI=1S/C28H32ClF2N3O2/c1-5-21-18(2)32-17-22(26(21)34-10-8-28(3,4)9-11-34)19-14-24(31)27(33-16-19)36-13-12-35-25-7-6-20(30)15-23(25)29/h6-7,14-17H,5,8-13H2,1-4H3 |
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| InChIKey | PMRITGLFWRZASL-UHFFFAOYSA-N |
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| XLogP | 7.03 |
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| TPSA | 47.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.03 |
| LogP ≤ 5 | 7.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine?
The IUPAC name of 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine (CID 146282078) is 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine.
What is the SMILES notation for 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine?
The canonical SMILES for 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine is CCc1c(C)ncc(-c2cnc(OCCOc3ccc(F)cc3Cl)c(F)c2)c1N1CCC(C)(C)CC1.
What is the InChIKey of 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine?
The InChIKey is PMRITGLFWRZASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF2N3O2/c1-5-21-18(2)32-17-22(26(21)34-10-8-28(3,4)9-11-34)19-14-24(31)27(33-16-19)36-13-12-35-25-7-6-20(30)15-23(25)29/h6-7,14-17H,5,8-13H2,1-4H3.
What are the key properties of 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine?
5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine has a molecular weight of 516.03 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(2-chloro-4-fluorophenoxy)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine is sourced from PubChem (CID 146282078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).