About 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone (PubChem CID 59856709) has the molecular formula C26H27ClFN3O5S
and a molecular weight of 548.04 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone |
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| PubChem CID | 59856709 |
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| Molecular Formula | C26H27ClFN3O5S |
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| Molecular Weight | 548.04 g/mol |
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| Exact Mass | 547.13 |
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| IUPAC Name | 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone |
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| SMILES | Cc1cc(C(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)ccc1Cl |
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| InChI | InChI=1S/C26H27ClFN3O5S/c1-16-12-18(4-6-21(16)27)23(32)14-31-10-8-19(9-11-31)35-25-17(2)26(30-15-29-25)36-24-7-5-20(13-22(24)28)37(3,33)34/h4-7,12-13,15,19H,8-11,14H2,1-3H3 |
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| InChIKey | AKFARRXTBWPOSU-UHFFFAOYSA-N |
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| XLogP | 4.81 |
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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 | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.04 |
| LogP ≤ 5 | 4.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone (CID 59856709) is 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is Cc1cc(C(=O)CN2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)cc4F)c3C)CC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is AKFARRXTBWPOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O5S/c1-16-12-18(4-6-21(16)27)23(32)14-31-10-8-19(9-11-31)35-25-17(2)26(30-15-29-25)36-24-7-5-20(13-22(24)28)37(3,33)34/h4-7,12-13,15,19H,8-11,14H2,1-3H3.
What are the key properties of 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone?
1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 548.04 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenyl)-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 59856709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).