About 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone (PubChem CID 71182336) has the molecular formula C33H38F3NO3S
and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone.
Molecular Properties
| Compound Name | 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone |
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| PubChem CID | 71182336 |
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| Molecular Formula | C33H38F3NO3S |
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| Molecular Weight | 585.73 g/mol |
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| Exact Mass | 585.25 |
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| IUPAC Name | 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone |
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| SMILES | CC(c1ccccc1CCc1cc(Cc2cccc(C(=O)CC3CCN(C)CC3)c2)ccc1C(F)(F)F)S(C)(=O)=O |
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| InChI | InChI=1S/C33H38F3NO3S/c1-23(41(3,39)40)30-10-5-4-8-27(30)12-13-28-20-26(11-14-31(28)33(34,35)36)19-25-7-6-9-29(21-25)32(38)22-24-15-17-37(2)18-16-24/h4-11,14,20-21,23-24H,12-13,15-19,22H2,1-3H3 |
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| InChIKey | NRJUDRNQCPRNSS-UHFFFAOYSA-N |
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| XLogP | 7.10 |
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| TPSA | 54.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 585.73 |
| LogP ≤ 5 | 7.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone (CID 71182336) is 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone is CC(c1ccccc1CCc1cc(Cc2cccc(C(=O)CC3CCN(C)CC3)c2)ccc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone?
The InChIKey is NRJUDRNQCPRNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3NO3S/c1-23(41(3,39)40)30-10-5-4-8-27(30)12-13-28-20-26(11-14-31(28)33(34,35)36)19-25-7-6-9-29(21-25)32(38)22-24-15-17-37(2)18-16-24/h4-11,14,20-21,23-24H,12-13,15-19,22H2,1-3H3.
What are the key properties of 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone?
2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone has a molecular weight of 585.73 g/mol, XLogP of 7.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-1-[3-[[3-[2-[2-(1-methylsulfonylethyl)phenyl]ethyl]-4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone is sourced from PubChem (CID 71182336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).