About tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate
tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate (PubChem CID 176706679) has the molecular formula C27H43FN4O3Si
and a molecular weight of 518.75 g/mol. Its IUPAC name is tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate |
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| PubChem CID | 176706679 |
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| Molecular Formula | C27H43FN4O3Si |
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| Molecular Weight | 518.75 g/mol |
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| Exact Mass | 518.31 |
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| IUPAC Name | tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate |
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| SMILES | CCc1nc(-c2ccc(F)cn2)n(COCC[Si](C)(C)C)c1C1CCN(C(=O)OC(C)(C)C)CC1C |
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| InChI | InChI=1S/C27H43FN4O3Si/c1-9-22-24(21-12-13-31(17-19(21)2)26(33)35-27(3,4)5)32(18-34-14-15-36(6,7)8)25(30-22)23-11-10-20(28)16-29-23/h10-11,16,19,21H,9,12-15,17-18H2,1-8H3 |
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| InChIKey | CEGDCBKSFMGXAM-UHFFFAOYSA-N |
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| XLogP | 6.32 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.75 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate (CID 176706679) is tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate is CCc1nc(-c2ccc(F)cn2)n(COCC[Si](C)(C)C)c1C1CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate?
The InChIKey is CEGDCBKSFMGXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43FN4O3Si/c1-9-22-24(21-12-13-31(17-19(21)2)26(33)35-27(3,4)5)32(18-34-14-15-36(6,7)8)25(30-22)23-11-10-20(28)16-29-23/h10-11,16,19,21H,9,12-15,17-18H2,1-8H3.
What are the key properties of tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate?
tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate has a molecular weight of 518.75 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-ethyl-2-(5-fluoro-2-pyridinyl)-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 176706679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).