About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide (PubChem CID 90961364) has the molecular formula C28H26F6N2OSi
and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide |
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| PubChem CID | 90961364 |
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| Molecular Formula | C28H26F6N2OSi |
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| Molecular Weight | 548.60 g/mol |
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| Exact Mass | 548.17 |
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| IUPAC Name | N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide |
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| SMILES | Cc1ccccc1-c1cc(C#C[Si](C)(C)C)ncc1C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C28H26F6N2OSi/c1-18-7-5-6-8-23(18)24-16-22(10-12-38(2,3)4)36-17-25(24)26(37)35-11-9-19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h5-8,13-17H,9,11H2,1-4H3,(H,35,37) |
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| InChIKey | HSTZXYBUTDBMQF-UHFFFAOYSA-N |
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| XLogP | 7.30 |
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| TPSA | 41.99 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.60 |
| LogP ≤ 5 | 7.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide (CID 90961364) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide is Cc1ccccc1-c1cc(C#C[Si](C)(C)C)ncc1C(=O)NCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide?
The InChIKey is HSTZXYBUTDBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2OSi/c1-18-7-5-6-8-23(18)24-16-22(10-12-38(2,3)4)36-17-25(24)26(37)35-11-9-19-13-20(27(29,30)31)15-21(14-19)28(32,33)34/h5-8,13-17H,9,11H2,1-4H3,(H,35,37).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-methylphenyl)-6-(2-trimethylsilylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 90961364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).