About 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone
2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 67454423) has the molecular formula C25H36ClF3N4O4S
and a molecular weight of 581.10 g/mol. Its IUPAC name is 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone |
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| PubChem CID | 67454423 |
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| Molecular Formula | C25H36ClF3N4O4S |
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| Molecular Weight | 581.10 g/mol |
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| Exact Mass | 580.21 |
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| IUPAC Name | 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone |
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| SMILES | CN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1 |
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| InChI | InChI=1S/C25H36ClF3N4O4S/c1-30-10-7-19(8-11-30)31-12-14-32(15-13-31)24(34)18-37-17-20-4-2-3-9-33(20)38(35,36)21-5-6-23(26)22(16-21)25(27,28)29/h5-6,16,19-20H,2-4,7-15,17-18H2,1H3 |
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| InChIKey | HAMKYJMIDWHTPZ-UHFFFAOYSA-N |
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| XLogP | 3.16 |
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| TPSA | 73.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 581.10 |
| LogP ≤ 5 | 3.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone (CID 67454423) is 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is CN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is HAMKYJMIDWHTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClF3N4O4S/c1-30-10-7-19(8-11-30)31-12-14-32(15-13-31)24(34)18-37-17-20-4-2-3-9-33(20)38(35,36)21-5-6-23(26)22(16-21)25(27,28)29/h5-6,16,19-20H,2-4,7-15,17-18H2,1H3.
What are the key properties of 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone?
2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 581.10 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 67454423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).