About 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile (PubChem CID 168875127) has the molecular formula C27H25ClFN3O2
and a molecular weight of 477.97 g/mol. Its IUPAC name is 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile |
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| PubChem CID | 168875127 |
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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 | 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile |
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| SMILES | Cc1ccc(C#N)nc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1 |
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| InChI | InChI=1S/C27H25ClFN3O2/c1-17-6-8-20(15-30)31-24(17)16-32-12-10-18(11-13-32)21-4-3-5-25-26(21)34-27(2,33-25)22-9-7-19(28)14-23(22)29/h3-9,14,18H,10-13,16H2,1-2H3 |
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| InChIKey | OCUXMCBUMDALMR-UHFFFAOYSA-N |
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| XLogP | 6.08 |
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| TPSA | 58.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 | 6.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile?
The IUPAC name of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile (CID 168875127) is 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile.
What is the SMILES notation for 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile?
The canonical SMILES for 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile is Cc1ccc(C#N)nc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.
What is the InChIKey of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile?
The InChIKey is OCUXMCBUMDALMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O2/c1-17-6-8-20(15-30)31-24(17)16-32-12-10-18(11-13-32)21-4-3-5-25-26(21)34-27(2,33-25)22-9-7-19(28)14-23(22)29/h3-9,14,18H,10-13,16H2,1-2H3.
What are the key properties of 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile?
6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile has a molecular weight of 477.97 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methylpyridine-2-carbonitrile is sourced from PubChem (CID 168875127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).