About (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone
(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone (PubChem CID 155062480) has the molecular formula C25H33F2N3O2
and a molecular weight of 445.55 g/mol. Its IUPAC name is (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone |
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| PubChem CID | 155062480 |
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| Molecular Formula | C25H33F2N3O2 |
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| Molecular Weight | 445.55 g/mol |
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| Exact Mass | 445.25 |
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| IUPAC Name | (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone |
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| SMILES | Cc1ccc(C(=O)N2CCC(F)(CNCCOc3cccc(C(C)(C)F)n3)CC2)cc1C |
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| InChI | InChI=1S/C25H33F2N3O2/c1-18-8-9-20(16-19(18)2)23(31)30-13-10-25(27,11-14-30)17-28-12-15-32-22-7-5-6-21(29-22)24(3,4)26/h5-9,16,28H,10-15,17H2,1-4H3 |
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| InChIKey | QCDHDVWEOLUGDE-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 54.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 445.55 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone (CID 155062480) is (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(F)(CNCCOc3cccc(C(C)(C)F)n3)CC2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is QCDHDVWEOLUGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O2/c1-18-8-9-20(16-19(18)2)23(31)30-13-10-25(27,11-14-30)17-28-12-15-32-22-7-5-6-21(29-22)24(3,4)26/h5-9,16,28H,10-15,17H2,1-4H3.
What are the key properties of (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone?
(3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 445.55 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl)-[4-fluoro-4-[[2-[[6-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]ethylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 155062480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).