About 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-(2-methoxyethyl)pyridine
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-(2-methoxyethyl)pyridine (PubChem CID 168817254) has the molecular formula C29H29ClFN3O3
and a molecular weight of 522.02 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-(2-methoxyethyl)pyridine.
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-(2-methoxyethyl)pyridine |
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| PubChem CID | 168817254 |
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| Molecular Formula | C29H29ClFN3O3 |
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| Molecular Weight | 522.02 g/mol |
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| Exact Mass | 521.19 |
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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-(2-methoxyethyl)pyridine |
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| SMILES | [C-]#[N+]c1cnc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)c(CCOC)c1 |
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| InChI | InChI=1S/C29H29ClFN3O3/c1-29(24-8-7-21(30)16-25(24)31)36-27-6-4-5-23(28(27)37-29)19-9-12-34(13-10-19)18-26-20(11-14-35-3)15-22(32-2)17-33-26/h4-8,15-17,19H,9-14,18H2,1,3H3 |
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| InChIKey | UJALJWNYKCMGIX-UHFFFAOYSA-N |
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| XLogP | 6.64 |
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| TPSA | 48.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.02 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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-(2-methoxyethyl)pyridine?
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-(2-methoxyethyl)pyridine (CID 168817254) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-(2-methoxyethyl)pyridine.
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-(2-methoxyethyl)pyridine?
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-(2-methoxyethyl)pyridine is [C-]#[N+]c1cnc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)c(CCOC)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-(2-methoxyethyl)pyridine?
The InChIKey is UJALJWNYKCMGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN3O3/c1-29(24-8-7-21(30)16-25(24)31)36-27-6-4-5-23(28(27)37-29)19-9-12-34(13-10-19)18-26-20(11-14-35-3)15-22(32-2)17-33-26/h4-8,15-17,19H,9-14,18H2,1,3H3.
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-(2-methoxyethyl)pyridine?
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-isocyano-3-(2-methoxyethyl)pyridine has a molecular weight of 522.02 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-(2-methoxyethyl)pyridine is sourced from PubChem (CID 168817254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).