About [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 69419248) has the molecular formula C27H37F3N2O3Si
and a molecular weight of 522.68 g/mol. Its IUPAC name is [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
Molecular Properties
| Compound Name | [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone |
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| PubChem CID | 69419248 |
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| Molecular Formula | C27H37F3N2O3Si |
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| Molecular Weight | 522.68 g/mol |
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| Exact Mass | 522.25 |
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| IUPAC Name | [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone |
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| SMILES | COc1cc(C(=O)N2CCNC[C@H]2Cc2ccc(C)c(O[Si](C)(C)C(C)(C)C)c2)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C27H37F3N2O3Si/c1-18-8-9-19(13-24(18)35-36(6,7)26(2,3)4)12-22-17-31-10-11-32(22)25(33)20-14-21(27(28,29)30)16-23(15-20)34-5/h8-9,13-16,22,31H,10-12,17H2,1-7H3/t22-/m1/s1 |
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| InChIKey | UNBTWOOWCDALED-JOCHJYFZSA-N |
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| XLogP | 6.06 |
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| TPSA | 50.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 522.68 |
| LogP ≤ 5 | 6.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 69419248) is [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCNC[C@H]2Cc2ccc(C)c(O[Si](C)(C)C(C)(C)C)c2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is UNBTWOOWCDALED-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H37F3N2O3Si/c1-18-8-9-19(13-24(18)35-36(6,7)26(2,3)4)12-22-17-31-10-11-32(22)25(33)20-14-21(27(28,29)30)16-23(15-20)34-5/h8-9,13-16,22,31H,10-12,17H2,1-7H3/t22-/m1/s1.
What are the key properties of [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 522.68 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]methyl]piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 69419248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).