About 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 23646931) has the molecular formula C29H27F3N6O2
and a molecular weight of 548.57 g/mol. Its IUPAC name is 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide |
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| PubChem CID | 23646931 |
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| Molecular Formula | C29H27F3N6O2 |
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| Molecular Weight | 548.57 g/mol |
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| Exact Mass | 548.21 |
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| IUPAC Name | 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide |
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| SMILES | CNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1 |
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| InChI | InChI=1S/C29H27F3N6O2/c1-33-28-35-14-12-23(37-28)22-9-6-13-34-27(22)40-21-8-5-7-19(17-21)26(39)36-24-18-20(29(30,31)32)10-11-25(24)38-15-3-2-4-16-38/h5-14,17-18H,2-4,15-16H2,1H3,(H,36,39)(H,33,35,37) |
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| InChIKey | LGDNUDSMQOSWOV-UHFFFAOYSA-N |
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| XLogP | 6.63 |
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| TPSA | 92.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.57 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 23646931) is 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1.
What is the InChIKey of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LGDNUDSMQOSWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O2/c1-33-28-35-14-12-23(37-28)22-9-6-13-34-27(22)40-21-8-5-7-19(17-21)26(39)36-24-18-20(29(30,31)32)10-11-25(24)38-15-3-2-4-16-38/h5-14,17-18H,2-4,15-16H2,1H3,(H,36,39)(H,33,35,37).
What are the key properties of 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 548.57 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 23646931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).