About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde (PubChem CID 153377758) has the molecular formula C29H34FN3O3
and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde.
Molecular Properties
| Compound Name | 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde |
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| PubChem CID | 153377758 |
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| Molecular Formula | C29H34FN3O3 |
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| Molecular Weight | 491.61 g/mol |
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| Exact Mass | 491.26 |
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| IUPAC Name | 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde |
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| SMILES | Cc1cc(F)ccc1OCCOc1ccc(-c2cnc(C)c(CC=O)c2N2CCC(C)(C)CC2)nc1 |
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| InChI | InChI=1S/C29H34FN3O3/c1-20-17-22(30)5-8-27(20)36-16-15-35-23-6-7-26(32-18-23)25-19-31-21(2)24(9-14-34)28(25)33-12-10-29(3,4)11-13-33/h5-8,14,17-19H,9-13,15-16H2,1-4H3 |
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| InChIKey | MYKXCUHGCSJFSG-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 64.55 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 491.61 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde (CID 153377758) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde is Cc1cc(F)ccc1OCCOc1ccc(-c2cnc(C)c(CC=O)c2N2CCC(C)(C)CC2)nc1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde?
The InChIKey is MYKXCUHGCSJFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-20-17-22(30)5-8-27(20)36-16-15-35-23-6-7-26(32-18-23)25-19-31-21(2)24(9-14-34)28(25)33-12-10-29(3,4)11-13-33/h5-8,14,17-19H,9-13,15-16H2,1-4H3.
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde has a molecular weight of 491.61 g/mol, XLogP of 5.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(4-fluoro-2-methylphenoxy)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetaldehyde is sourced from PubChem (CID 153377758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).