About 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 118886785) has the molecular formula C23H26F3N5O2
and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone |
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| PubChem CID | 118886785 |
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| Molecular Formula | C23H26F3N5O2 |
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| Molecular Weight | 461.49 g/mol |
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| Exact Mass | 461.20 |
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| IUPAC Name | 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCC(c2cc(Cc3cc(C(F)(F)F)ccn3)nc(N3CC4CC3CO4)n2)CC1 |
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| InChI | InChI=1S/C23H26F3N5O2/c1-14(32)30-6-3-15(4-7-30)21-10-18(9-17-8-16(2-5-27-17)23(24,25)26)28-22(29-21)31-12-20-11-19(31)13-33-20/h2,5,8,10,15,19-20H,3-4,6-7,9,11-13H2,1H3 |
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| InChIKey | FETDFADKBWDJGJ-UHFFFAOYSA-N |
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| XLogP | 3.18 |
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| TPSA | 71.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 461.49 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 118886785) is 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Cc3cc(C(F)(F)F)ccn3)nc(N3CC4CC3CO4)n2)CC1.
What is the InChIKey of 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is FETDFADKBWDJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-14(32)30-6-3-15(4-7-30)21-10-18(9-17-8-16(2-5-27-17)23(24,25)26)28-22(29-21)31-12-20-11-19(31)13-33-20/h2,5,8,10,15,19-20H,3-4,6-7,9,11-13H2,1H3.
What are the key properties of 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 461.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118886785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).