About 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane
1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane (PubChem CID 86582025) has the molecular formula C25H31FN2Si
and a molecular weight of 406.62 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane.
Molecular Properties
| Compound Name | 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane |
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| PubChem CID | 86582025 |
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| Molecular Formula | C25H31FN2Si |
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| Molecular Weight | 406.62 g/mol |
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| Exact Mass | 406.22 |
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| IUPAC Name | 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane |
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| SMILES | Cc1ccc(-c2cc(CN3CC[Si](C)(C)CC3)c(C)n2-c2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C25H31FN2Si/c1-19-5-7-21(8-6-19)25-17-22(18-27-13-15-29(3,4)16-14-27)20(2)28(25)24-11-9-23(26)10-12-24/h5-12,17H,13-16,18H2,1-4H3 |
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| InChIKey | RCFKHOPYHIOMMV-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 8.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 406.62 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane?
The IUPAC name of 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane (CID 86582025) is 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane?
The canonical SMILES for 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane is Cc1ccc(-c2cc(CN3CC[Si](C)(C)CC3)c(C)n2-c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane?
The InChIKey is RCFKHOPYHIOMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2Si/c1-19-5-7-21(8-6-19)25-17-22(18-27-13-15-29(3,4)16-14-27)20(2)28(25)24-11-9-23(26)10-12-24/h5-12,17H,13-16,18H2,1-4H3.
What are the key properties of 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane?
1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane has a molecular weight of 406.62 g/mol, XLogP of 6.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]-4,4-dimethyl-1,4-azasilinane is sourced from PubChem (CID 86582025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).