About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine (PubChem CID 168817268) has the molecular formula C27H25ClFN3O2
and a molecular weight of 477.97 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine.
Molecular Properties
| Compound Name | 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine |
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| PubChem CID | 168817268 |
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| Molecular Formula | C27H25ClFN3O2 |
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| Molecular Weight | 477.97 g/mol |
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| Exact Mass | 477.16 |
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| IUPAC Name | 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine |
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| SMILES | [C-]#[N+]c1cnc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)c(C)c1 |
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| InChI | InChI=1S/C27H25ClFN3O2/c1-17-13-20(30-3)15-31-24(17)16-32-11-9-18(10-12-32)21-5-4-6-25-26(21)34-27(2,33-25)22-8-7-19(28)14-23(22)29/h4-8,13-15,18H,9-12,16H2,1-2H3 |
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| InChIKey | MVAPCAOPTMYUPY-UHFFFAOYSA-N |
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| XLogP | 6.76 |
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| TPSA | 38.95 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 477.97 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine?
The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine (CID 168817268) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine.
What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine?
The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine is [C-]#[N+]c1cnc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)c(C)c1.
What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine?
The InChIKey is MVAPCAOPTMYUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2/c1-17-13-20(30-3)15-31-24(17)16-32-11-9-18(10-12-32)21-5-4-6-25-26(21)34-27(2,33-25)22-8-7-19(28)14-23(22)29/h4-8,13-15,18H,9-12,16H2,1-2H3.
What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine?
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine has a molecular weight of 477.97 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-methylpyridine is sourced from PubChem (CID 168817268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).