About 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile
2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile (PubChem CID 22354990) has the molecular formula C26H25Cl2F3N2O4
and a molecular weight of 557.40 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile.
Molecular Properties
| Compound Name | 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile |
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| PubChem CID | 22354990 |
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| Molecular Formula | C26H25Cl2F3N2O4 |
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| Molecular Weight | 557.40 g/mol |
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| Exact Mass | 556.11 |
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| IUPAC Name | 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile |
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| SMILES | CC1CC(C)CN(C(=O)C(C#N)(Oc2ccccc2Cl)C(=O)CCOc2ccc(C(F)(F)F)cc2Cl)C1 |
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| InChI | InChI=1S/C26H25Cl2F3N2O4/c1-16-11-17(2)14-33(13-16)24(35)25(15-32,37-22-6-4-3-5-19(22)27)23(34)9-10-36-21-8-7-18(12-20(21)28)26(29,30)31/h3-8,12,16-17H,9-11,13-14H2,1-2H3 |
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| InChIKey | FSCOZEHSYVNNAA-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 79.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 | 557.40 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile?
The IUPAC name of 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile (CID 22354990) is 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile.
What is the SMILES notation for 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile?
The canonical SMILES for 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile is CC1CC(C)CN(C(=O)C(C#N)(Oc2ccccc2Cl)C(=O)CCOc2ccc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile?
The InChIKey is FSCOZEHSYVNNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2F3N2O4/c1-16-11-17(2)14-33(13-16)24(35)25(15-32,37-22-6-4-3-5-19(22)27)23(34)9-10-36-21-8-7-18(12-20(21)28)26(29,30)31/h3-8,12,16-17H,9-11,13-14H2,1-2H3.
What are the key properties of 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile?
2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile has a molecular weight of 557.40 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-(3,5-dimethylpiperidine-1-carbonyl)-3-oxopentanenitrile is sourced from PubChem (CID 22354990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).