About [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane
[[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane (PubChem CID 59015170) has the molecular formula C24H26F9NOSi
and a molecular weight of 543.55 g/mol. Its IUPAC name is [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane.
Molecular Properties
| Compound Name | [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane |
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| PubChem CID | 59015170 |
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| Molecular Formula | C24H26F9NOSi |
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| Molecular Weight | 543.55 g/mol |
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| Exact Mass | 543.16 |
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| IUPAC Name | [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane |
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| SMILES | Cc1cc(C(F)(F)F)cc(C(O[Si](C)(C)C)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCCN2)c1 |
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| InChI | InChI=1S/C24H26F9NOSi/c1-14-8-15(10-17(9-14)22(25,26)27)21(35-36(2,3)4,20-6-5-7-34-20)16-11-18(23(28,29)30)13-19(12-16)24(31,32)33/h8-13,20,34H,5-7H2,1-4H3/t20-,21?/m0/s1 |
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| InChIKey | IBSPKRRDEOFVEP-BGERDNNASA-N |
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| XLogP | 7.90 |
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| TPSA | 21.26 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.55 |
| LogP ≤ 5 | 7.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
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 [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane?
The IUPAC name of [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane (CID 59015170) is [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane.
What is the SMILES notation for [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane?
The canonical SMILES for [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane is Cc1cc(C(F)(F)F)cc(C(O[Si](C)(C)C)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]2CCCN2)c1.
What is the InChIKey of [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane?
The InChIKey is IBSPKRRDEOFVEP-BGERDNNASA-N. The full InChI is InChI=1S/C24H26F9NOSi/c1-14-8-15(10-17(9-14)22(25,26)27)21(35-36(2,3)4,20-6-5-7-34-20)16-11-18(23(28,29)30)13-19(12-16)24(31,32)33/h8-13,20,34H,5-7H2,1-4H3/t20-,21?/m0/s1.
What are the key properties of [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane?
[[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane has a molecular weight of 543.55 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[(2S)-pyrrolidin-2-yl]methoxy]-trimethylsilane is sourced from PubChem (CID 59015170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).