About 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide (PubChem CID 155640661) has the molecular formula C23H33Cl2F2N3O5
and a molecular weight of 540.44 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide.
Molecular Properties
| Compound Name | 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide |
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| PubChem CID | 155640661 |
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| Molecular Formula | C23H33Cl2F2N3O5 |
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| Molecular Weight | 540.44 g/mol |
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| Exact Mass | 539.18 |
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| IUPAC Name | 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide |
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| SMILES | O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)COC3CCC(Cl)C(F)C3)(CC1)C(=O)N2 |
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| InChI | InChI=1S/C23H33Cl2F2N3O5/c24-15-3-1-13(9-17(15)26)34-11-19(31)28-22-5-7-23(8-6-22,30-21(22)33)29-20(32)12-35-14-2-4-16(25)18(27)10-14/h13-18H,1-12H2,(H,28,31)(H,29,32)(H,30,33) |
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| InChIKey | CLIULYSYHPNCDE-UHFFFAOYSA-N |
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| XLogP | 2.39 |
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| TPSA | 105.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 540.44 |
| LogP ≤ 5 | 2.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide (CID 155640661) is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)COC3CCC(Cl)C(F)C3)(CC1)C(=O)N2.
What is the InChIKey of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide?
The InChIKey is CLIULYSYHPNCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33Cl2F2N3O5/c24-15-3-1-13(9-17(15)26)34-11-19(31)28-22-5-7-23(8-6-22,30-21(22)33)29-20(32)12-35-14-2-4-16(25)18(27)10-14/h13-18H,1-12H2,(H,28,31)(H,29,32)(H,30,33).
What are the key properties of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide?
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide has a molecular weight of 540.44 g/mol, XLogP of 2.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide is sourced from PubChem (CID 155640661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).