About 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 152846786) has the molecular formula C21H30Cl3FN2O3
and a molecular weight of 483.84 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.
Molecular Properties
| Compound Name | 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide |
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| PubChem CID | 152846786 |
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| Molecular Formula | C21H30Cl3FN2O3 |
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| Molecular Weight | 483.84 g/mol |
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| Exact Mass | 482.13 |
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| IUPAC Name | 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide |
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| SMILES | O=C(COC1CCC(Cl)C(F)C1)NC12CC(C(=O)NCC3CCC(Cl)C(Cl)C3)(C1)C2 |
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| InChI | InChI=1S/C21H30Cl3FN2O3/c22-14-3-1-12(5-16(14)24)7-26-19(29)20-9-21(10-20,11-20)27-18(28)8-30-13-2-4-15(23)17(25)6-13/h12-17H,1-11H2,(H,26,29)(H,27,28) |
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| InChIKey | AMDOXFKMCSUHOV-UHFFFAOYSA-N |
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| XLogP | 3.67 |
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| TPSA | 67.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 483.84 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 152846786) is 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CC(C(=O)NCC3CCC(Cl)C(Cl)C3)(C1)C2.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is AMDOXFKMCSUHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30Cl3FN2O3/c22-14-3-1-12(5-16(14)24)7-26-19(29)20-9-21(10-20,11-20)27-18(28)8-30-13-2-4-15(23)17(25)6-13/h12-17H,1-11H2,(H,26,29)(H,27,28).
What are the key properties of 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 483.84 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 152846786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).