About [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
[phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate (PubChem CID 158780962) has the molecular formula C29H29F3NO3S+
and a molecular weight of 528.62 g/mol. Its IUPAC name is [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate.
Molecular Properties
| Compound Name | [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate |
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| PubChem CID | 158780962 |
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| Molecular Formula | C29H29F3NO3S+ |
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| Molecular Weight | 528.62 g/mol |
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| Exact Mass | 528.18 |
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| IUPAC Name | [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate |
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| SMILES | O=C(C[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OC(c1ccccc1)c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C29H29F3NO3S/c30-29(31,32)24-10-8-22(9-11-24)28(21-5-2-1-3-6-21)36-27(35)17-23-18-33(14-12-20(23)13-15-33)19-25(34)26-7-4-16-37-26/h1-11,16,20,23,28H,12-15,17-19H2/q+1/t20?,23-,28?,33?/m0/s1 |
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| InChIKey | IRBOUGWESVRWTN-PAIGHHJDSA-N |
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| XLogP | 6.53 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 528.62 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?
The IUPAC name of [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate (CID 158780962) is [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate.
What is the SMILES notation for [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?
The canonical SMILES for [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate is O=C(C[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OC(c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?
The InChIKey is IRBOUGWESVRWTN-PAIGHHJDSA-N. The full InChI is InChI=1S/C29H29F3NO3S/c30-29(31,32)24-10-8-22(9-11-24)28(21-5-2-1-3-6-21)36-27(35)17-23-18-33(14-12-20(23)13-15-33)19-25(34)26-7-4-16-37-26/h1-11,16,20,23,28H,12-15,17-19H2/q+1/t20?,23-,28?,33?/m0/s1.
What are the key properties of [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate?
[phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate has a molecular weight of 528.62 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate is sourced from PubChem (CID 158780962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).