About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate (PubChem CID 153377886) has the molecular formula C24H30F3N3O5S
and a molecular weight of 529.58 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate.
Molecular Properties
| Compound Name | propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate |
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| PubChem CID | 153377886 |
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| Molecular Formula | C24H30F3N3O5S |
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| Molecular Weight | 529.58 g/mol |
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| Exact Mass | 529.19 |
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| IUPAC Name | propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate |
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| SMILES | Cc1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C |
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| InChI | InChI=1S/C24H30F3N3O5S/c1-15(2)34-21(31)12-18-16(3)28-14-19(22(18)30-10-8-23(4,5)9-11-30)20-7-6-17(13-29-20)35-36(32,33)24(25,26)27/h6-7,13-15H,8-12H2,1-5H3 |
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| InChIKey | JHLXODVFHHDJJN-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 98.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 529.58 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate (CID 153377886) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate is Cc1ncc(-c2ccc(OS(=O)(=O)C(F)(F)F)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate?
The InChIKey is JHLXODVFHHDJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O5S/c1-15(2)34-21(31)12-18-16(3)28-14-19(22(18)30-10-8-23(4,5)9-11-30)20-7-6-17(13-29-20)35-36(32,33)24(25,26)27/h6-7,13-15H,8-12H2,1-5H3.
What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate?
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate has a molecular weight of 529.58 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3-pyridinyl]acetate is sourced from PubChem (CID 153377886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).