About [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
[5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118880113) has the molecular formula C23H22F3N5O2
and a molecular weight of 457.46 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
Molecular Properties
| Compound Name | [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| PubChem CID | 118880113 |
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| Molecular Formula | C23H22F3N5O2 |
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| Molecular Weight | 457.46 g/mol |
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| Exact Mass | 457.17 |
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| IUPAC Name | [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone |
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| SMILES | Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cc(C(F)(F)F)ccn2)C3)c1 |
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| InChI | InChI=1S/C23H22F3N5O2/c1-14-2-4-20(31-28-8-9-29-31)18(10-14)22(32)30-17-3-5-19(30)15(11-17)13-33-21-12-16(6-7-27-21)23(24,25)26/h2,4,6-10,12,15,17,19H,3,5,11,13H2,1H3 |
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| InChIKey | ZBSFFYDKWSBJLO-UHFFFAOYSA-N |
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| XLogP | 4.06 |
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| TPSA | 73.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 457.46 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118880113) is [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cc(C(F)(F)F)ccn2)C3)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is ZBSFFYDKWSBJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-14-2-4-20(31-28-8-9-29-31)18(10-14)22(32)30-17-3-5-19(30)15(11-17)13-33-21-12-16(6-7-27-21)23(24,25)26/h2,4,6-10,12,15,17,19H,3,5,11,13H2,1H3.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118880113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).