About 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine
3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine (PubChem CID 22615101) has the molecular formula C26H25F3N2O3
and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine.
Molecular Properties
| Compound Name | 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine |
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| PubChem CID | 22615101 |
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| Molecular Formula | C26H25F3N2O3 |
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| Molecular Weight | 470.49 g/mol |
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| Exact Mass | 470.18 |
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| IUPAC Name | 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine |
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| SMILES | Cc1c(COc2cccc(C(F)(F)F)c2)oc2cccc(OCCCNCc3ccccn3)c12 |
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| InChI | InChI=1S/C26H25F3N2O3/c1-18-24(17-33-21-9-4-7-19(15-21)26(27,28)29)34-23-11-5-10-22(25(18)23)32-14-6-12-30-16-20-8-2-3-13-31-20/h2-5,7-11,13,15,30H,6,12,14,16-17H2,1H3 |
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| InChIKey | INXHUYTUXVDURJ-UHFFFAOYSA-N |
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| XLogP | 6.29 |
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| TPSA | 56.52 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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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 | 470.49 |
| LogP ≤ 5 | 6.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine (CID 22615101) is 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine is Cc1c(COc2cccc(C(F)(F)F)c2)oc2cccc(OCCCNCc3ccccn3)c12.
What is the InChIKey of 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine?
The InChIKey is INXHUYTUXVDURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-18-24(17-33-21-9-4-7-19(15-21)26(27,28)29)34-23-11-5-10-22(25(18)23)32-14-6-12-30-16-20-8-2-3-13-31-20/h2-5,7-11,13,15,30H,6,12,14,16-17H2,1H3.
What are the key properties of 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine?
3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine has a molecular weight of 470.49 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 22615101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).