About [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241340) has the molecular formula C27H28F4N4O2
and a molecular weight of 516.54 g/mol. Its IUPAC name is [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
Molecular Properties
| Compound Name | [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone |
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| PubChem CID | 141241340 |
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| Molecular Formula | C27H28F4N4O2 |
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| Molecular Weight | 516.54 g/mol |
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| Exact Mass | 516.21 |
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| IUPAC Name | [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone |
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| SMILES | Cc1ccc(C2CC(c3cc(-c4cccc(F)c4)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1C(F)(F)F |
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| InChI | InChI=1S/C27H28F4N4O2/c1-17-5-6-18(13-23(17)27(29,30)31)20-11-21(16-35(15-20)26(36)34-7-9-37-10-8-34)25-14-24(32-33-25)19-3-2-4-22(28)12-19/h2-6,12-14,20-21H,7-11,15-16H2,1H3,(H,32,33) |
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| InChIKey | IOZYXAMJWRRYMQ-UHFFFAOYSA-N |
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| XLogP | 5.57 |
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| TPSA | 61.46 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 516.54 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241340) is [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is Cc1ccc(C2CC(c3cc(-c4cccc(F)c4)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1C(F)(F)F.
What is the InChIKey of [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is IOZYXAMJWRRYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O2/c1-17-5-6-18(13-23(17)27(29,30)31)20-11-21(16-35(15-20)26(36)34-7-9-37-10-8-34)25-14-24(32-33-25)19-3-2-4-22(28)12-19/h2-6,12-14,20-21H,7-11,15-16H2,1H3,(H,32,33).
What are the key properties of [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 516.54 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]-5-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).