About [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
[3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 141241344) has the molecular formula C27H28F4N4O3
and a molecular weight of 532.54 g/mol. Its IUPAC name is [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone |
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| PubChem CID | 141241344 |
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| Molecular Formula | C27H28F4N4O3 |
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| Molecular Weight | 532.54 g/mol |
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| Exact Mass | 532.21 |
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| IUPAC Name | [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone |
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| SMILES | O=C(N1CCC(O)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(-c3ccccc3F)n[nH]2)C1 |
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| InChI | InChI=1S/C27H28F4N4O3/c28-23-4-2-1-3-22(23)25-14-24(32-33-25)19-13-18(17-5-7-21(8-6-17)38-27(29,30)31)15-35(16-19)26(37)34-11-9-20(36)10-12-34/h1-8,14,18-20,36H,9-13,15-16H2,(H,32,33) |
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| InChIKey | FSXMIDOKGZBSAH-UHFFFAOYSA-N |
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| XLogP | 5.26 |
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| TPSA | 81.69 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 532.54 |
| LogP ≤ 5 | 5.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone (CID 141241344) is [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone is O=C(N1CCC(O)CC1)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2cc(-c3ccccc3F)n[nH]2)C1.
What is the InChIKey of [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is FSXMIDOKGZBSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O3/c28-23-4-2-1-3-22(23)25-14-24(32-33-25)19-13-18(17-5-7-21(8-6-17)38-27(29,30)31)15-35(16-19)26(37)34-11-9-20(36)10-12-34/h1-8,14,18-20,36H,9-13,15-16H2,(H,32,33).
What are the key properties of [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone?
[3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 532.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 141241344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).