About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide (PubChem CID 147007082) has the molecular formula C23H34ClFN4O4
and a molecular weight of 485.00 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide.
Molecular Properties
| Compound Name | N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide |
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| PubChem CID | 147007082 |
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| Molecular Formula | C23H34ClFN4O4 |
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| Molecular Weight | 485.00 g/mol |
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| Exact Mass | 484.23 |
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| IUPAC Name | N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide |
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| SMILES | N#CC1CCNC(C(=O)NC23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)C(O)C3)C1 |
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| InChI | InChI=1S/C23H34ClFN4O4/c24-16-2-1-15(10-17(16)25)33-13-20(31)28-23-6-4-22(5-7-23,11-19(23)30)29-21(32)18-9-14(12-26)3-8-27-18/h14-19,27,30H,1-11,13H2,(H,28,31)(H,29,32) |
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| InChIKey | OKPHPYPSOKTZNB-UHFFFAOYSA-N |
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| XLogP | 1.44 |
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| TPSA | 123.48 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 485.00 |
| LogP ≤ 5 | 1.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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 N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide?
The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide (CID 147007082) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide?
The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide is N#CC1CCNC(C(=O)NC23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)C(O)C3)C1.
What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide?
The InChIKey is OKPHPYPSOKTZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClFN4O4/c24-16-2-1-15(10-17(16)25)33-13-20(31)28-23-6-4-22(5-7-23,11-19(23)30)29-21(32)18-9-14(12-26)3-8-27-18/h14-19,27,30H,1-11,13H2,(H,28,31)(H,29,32).
What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide?
N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide has a molecular weight of 485.00 g/mol, XLogP of 1.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-4-cyanopiperidine-2-carboxamide is sourced from PubChem (CID 147007082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).