About (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
(4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone (PubChem CID 141241330) has the molecular formula C25H33F3N4O4
and a molecular weight of 510.56 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone |
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| PubChem CID | 141241330 |
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| Molecular Formula | C25H33F3N4O4 |
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| Molecular Weight | 510.56 g/mol |
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| Exact Mass | 510.25 |
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| IUPAC Name | (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone |
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| SMILES | COCCc1cc(C2CC(c3ccc(OC(F)(F)F)c(C)c3)CN(C(=O)N3CCC(O)CC3)C2)n[nH]1 |
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| InChI | InChI=1S/C25H33F3N4O4/c1-16-11-17(3-4-23(16)36-25(26,27)28)18-12-19(22-13-20(29-30-22)7-10-35-2)15-32(14-18)24(34)31-8-5-21(33)6-9-31/h3-4,11,13,18-19,21,33H,5-10,12,14-15H2,1-2H3,(H,29,30) |
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| InChIKey | RZBPISJVMGPLMW-UHFFFAOYSA-N |
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| XLogP | 3.96 |
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| TPSA | 90.92 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 510.56 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone (CID 141241330) is (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone is COCCc1cc(C2CC(c3ccc(OC(F)(F)F)c(C)c3)CN(C(=O)N3CCC(O)CC3)C2)n[nH]1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
The InChIKey is RZBPISJVMGPLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O4/c1-16-11-17(3-4-23(16)36-25(26,27)28)18-12-19(22-13-20(29-30-22)7-10-35-2)15-32(14-18)24(34)31-8-5-21(33)6-9-31/h3-4,11,13,18-19,21,33H,5-10,12,14-15H2,1-2H3,(H,29,30).
What are the key properties of (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone?
(4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone has a molecular weight of 510.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[3-[5-(2-methoxyethyl)-1H-pyrazol-3-yl]-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 141241330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).