About [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
[2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (PubChem CID 90442588) has the molecular formula C23H20F4N4O2
and a molecular weight of 460.43 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone |
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| PubChem CID | 90442588 |
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| Molecular Formula | C23H20F4N4O2 |
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| Molecular Weight | 460.43 g/mol |
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| Exact Mass | 460.15 |
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| IUPAC Name | [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone |
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| SMILES | C[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-c1ncc(F)cn1 |
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| InChI | InChI=1S/C23H20F4N4O2/c1-14-19(33-20-9-8-15(11-28-20)23(25,26)27)7-4-10-31(14)22(32)18-6-3-2-5-17(18)21-29-12-16(24)13-30-21/h2-3,5-6,8-9,11-14,19H,4,7,10H2,1H3/t14-,19+/m0/s1 |
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| InChIKey | DCWFMOVQNBGEMC-IFXJQAMLSA-N |
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| XLogP | 4.77 |
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| TPSA | 68.21 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 460.43 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone (CID 90442588) is [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone.
What is the SMILES notation for [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is C[C@H]1[C@H](Oc2ccc(C(F)(F)F)cn2)CCCN1C(=O)c1ccccc1-c1ncc(F)cn1.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
The InChIKey is DCWFMOVQNBGEMC-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H20F4N4O2/c1-14-19(33-20-9-8-15(11-28-20)23(25,26)27)7-4-10-31(14)22(32)18-6-3-2-5-17(18)21-29-12-16(24)13-30-21/h2-3,5-6,8-9,11-14,19H,4,7,10H2,1H3/t14-,19+/m0/s1.
What are the key properties of [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone has a molecular weight of 460.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone is sourced from PubChem (CID 90442588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).