About [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
[2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939666) has the molecular formula C27H26F4N4O2
and a molecular weight of 514.52 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
Molecular Properties
| Compound Name | [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone |
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| PubChem CID | 118939666 |
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| Molecular Formula | C27H26F4N4O2 |
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| Molecular Weight | 514.52 g/mol |
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| Exact Mass | 514.20 |
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| IUPAC Name | [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone |
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| SMILES | CC(C)CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-c1ncc(F)cn1 |
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| InChI | InChI=1S/C27H26F4N4O2/c1-15(2)9-21-16-10-22(23(11-16)37-24-8-7-17(12-32-24)27(29,30)31)35(21)26(36)20-6-4-3-5-19(20)25-33-13-18(28)14-34-25/h3-8,12-16,21-23H,9-11H2,1-2H3 |
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| InChIKey | HRGWVXACVPDPTO-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 68.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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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 | 514.52 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939666) is [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CC(C)CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1ccccc1-c1ncc(F)cn1.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is HRGWVXACVPDPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O2/c1-15(2)9-21-16-10-22(23(11-16)37-24-8-7-17(12-32-24)27(29,30)31)35(21)26(36)20-6-4-3-5-19(20)25-33-13-18(28)14-34-25/h3-8,12-16,21-23H,9-11H2,1-2H3.
What are the key properties of [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 514.52 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-2-yl)phenyl]-[3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).