About [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
[2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118940712) has the molecular formula C25H21F4N3O2
and a molecular weight of 471.45 g/mol. Its IUPAC name is [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
Molecular Properties
| Compound Name | [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone |
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| PubChem CID | 118940712 |
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| Molecular Formula | C25H21F4N3O2 |
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| Molecular Weight | 471.45 g/mol |
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| Exact Mass | 471.16 |
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| IUPAC Name | [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone |
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| SMILES | CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-c1ccnc(F)c1 |
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| InChI | InChI=1S/C25H21F4N3O2/c1-14-16-10-20(21(11-16)34-23-7-6-17(13-31-23)25(27,28)29)32(14)24(33)19-5-3-2-4-18(19)15-8-9-30-22(26)12-15/h2-9,12-14,16,20-21H,10-11H2,1H3 |
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| InChIKey | CNJZMPYYTIILRM-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 55.32 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 471.45 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118940712) is [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-c1ccnc(F)c1.
What is the InChIKey of [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is CNJZMPYYTIILRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2/c1-14-16-10-20(21(11-16)34-23-7-6-17(13-31-23)25(27,28)29)32(14)24(33)19-5-3-2-4-18(19)15-8-9-30-22(26)12-15/h2-9,12-14,16,20-21H,10-11H2,1H3.
What are the key properties of [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 471.45 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-4-pyridinyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118940712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).