About [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate
[(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate (PubChem CID 123574343) has the molecular formula C27H27F2N2O3S+
and a molecular weight of 497.59 g/mol. Its IUPAC name is [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate.
Molecular Properties
| Compound Name | [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate |
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| PubChem CID | 123574343 |
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| Molecular Formula | C27H27F2N2O3S+ |
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| Molecular Weight | 497.59 g/mol |
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| Exact Mass | 497.17 |
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| IUPAC Name | [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate |
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| SMILES | O=C(NC1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OC(c1ccc(F)cc1)c1ccccc1F |
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| InChI | InChI=1S/C27H26F2N2O3S/c28-20-9-7-19(8-10-20)26(21-4-1-2-5-22(21)29)34-27(33)30-23-16-31(13-11-18(23)12-14-31)17-24(32)25-6-3-15-35-25/h1-10,15,18,23,26H,11-14,16-17H2/p+1 |
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| InChIKey | CRUDXKFPZCWXMC-UHFFFAOYSA-O |
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| XLogP | 5.33 |
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| TPSA | 55.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 497.59 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 1 |
| 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 [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate?
The IUPAC name of [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate (CID 123574343) is [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate.
What is the SMILES notation for [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate?
The canonical SMILES for [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate is O=C(NC1C[N+]2(CC(=O)c3cccs3)CCC1CC2)OC(c1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate?
The InChIKey is CRUDXKFPZCWXMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H26F2N2O3S/c28-20-9-7-19(8-10-20)26(21-4-1-2-5-22(21)29)34-27(33)30-23-16-31(13-11-18(23)12-14-31)17-24(32)25-6-3-15-35-25/h1-10,15,18,23,26H,11-14,16-17H2/p+1.
What are the key properties of [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate?
[(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate has a molecular weight of 497.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate is sourced from PubChem (CID 123574343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).