About 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine
2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine (PubChem CID 156726746) has the molecular formula C30H43FN4OSi
and a molecular weight of 522.79 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine.
Molecular Properties
| Compound Name | 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine |
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| PubChem CID | 156726746 |
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| Molecular Formula | C30H43FN4OSi |
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| Molecular Weight | 522.79 g/mol |
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| Exact Mass | 522.32 |
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| IUPAC Name | 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine |
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| SMILES | Cc1cc(-c2ccc(CCN)cc2N2CCC(c3c(C)ncn3COCC[Si](C)(C)C)CC2)ccc1F |
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| InChI | InChI=1S/C30H43FN4OSi/c1-22-18-26(7-9-28(22)31)27-8-6-24(10-13-32)19-29(27)34-14-11-25(12-15-34)30-23(2)33-20-35(30)21-36-16-17-37(3,4)5/h6-9,18-20,25H,10-17,21,32H2,1-5H3 |
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| InChIKey | YMHDRPLBDVQAGL-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 56.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 522.79 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine (CID 156726746) is 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine is Cc1cc(-c2ccc(CCN)cc2N2CCC(c3c(C)ncn3COCC[Si](C)(C)C)CC2)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine?
The InChIKey is YMHDRPLBDVQAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN4OSi/c1-22-18-26(7-9-28(22)31)27-8-6-24(10-13-32)19-29(27)34-14-11-25(12-15-34)30-23(2)33-20-35(30)21-36-16-17-37(3,4)5/h6-9,18-20,25H,10-17,21,32H2,1-5H3.
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine?
2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine has a molecular weight of 522.79 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)-3-[4-[5-methyl-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]piperidin-1-yl]phenyl]ethanamine is sourced from PubChem (CID 156726746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).