About 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole
2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (PubChem CID 175909009) has the molecular formula C30H28ClF2N3O3
and a molecular weight of 552.02 g/mol. Its IUPAC name is 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.
Molecular Properties
| Compound Name | 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole |
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| PubChem CID | 175909009 |
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| Molecular Formula | C30H28ClF2N3O3 |
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| Molecular Weight | 552.02 g/mol |
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| Exact Mass | 551.18 |
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| IUPAC Name | 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole |
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| SMILES | Fc1cc(Cl)ccc1C1Oc2cccc(C3CCN(Cc4nc5cccc(F)c5n4C[C@@H]4CCO4)CC3)c2O1 |
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| InChI | InChI=1S/C30H28ClF2N3O3/c31-19-7-8-22(24(33)15-19)30-38-26-6-1-3-21(29(26)39-30)18-9-12-35(13-10-18)17-27-34-25-5-2-4-23(32)28(25)36(27)16-20-11-14-37-20/h1-8,15,18,20,30H,9-14,16-17H2/t20-,30?/m0/s1 |
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| InChIKey | KOVZWJPJYQROTP-JGZNSJETSA-N |
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| XLogP | 6.61 |
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| TPSA | 48.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.02 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The IUPAC name of 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole (CID 175909009) is 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole.
What is the SMILES notation for 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The canonical SMILES for 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is Fc1cc(Cl)ccc1C1Oc2cccc(C3CCN(Cc4nc5cccc(F)c5n4C[C@@H]4CCO4)CC3)c2O1.
What is the InChIKey of 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
The InChIKey is KOVZWJPJYQROTP-JGZNSJETSA-N. The full InChI is InChI=1S/C30H28ClF2N3O3/c31-19-7-8-22(24(33)15-19)30-38-26-6-1-3-21(29(26)39-30)18-9-12-35(13-10-18)17-27-34-25-5-2-4-23(32)28(25)36(27)16-20-11-14-37-20/h1-8,15,18,20,30H,9-14,16-17H2/t20-,30?/m0/s1.
What are the key properties of 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole?
2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole has a molecular weight of 552.02 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-chloro-2-fluorophenyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazole is sourced from PubChem (CID 175909009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).