About 4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 23646933) has the molecular formula C29H26ClF3N6O2
and a molecular weight of 583.01 g/mol. Its IUPAC name is 4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide.
Molecular Properties
| Compound Name | 4-chloro-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 | 23646933 |
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| Molecular Formula | C29H26ClF3N6O2 |
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| Molecular Weight | 583.01 g/mol |
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| Exact Mass | 582.18 |
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| IUPAC Name | 4-chloro-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(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2Cl)n1 |
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| InChI | InChI=1S/C29H26ClF3N6O2/c1-34-28-36-13-11-22(38-28)20-6-5-12-35-27(20)41-25-16-18(7-9-21(25)30)26(40)37-23-17-19(29(31,32)33)8-10-24(23)39-14-3-2-4-15-39/h5-13,16-17H,2-4,14-15H2,1H3,(H,37,40)(H,34,36,38) |
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| InChIKey | PPELEVXKKDIBFP-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.01 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide (CID 23646933) is 4-chloro-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 4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is PPELEVXKKDIBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N6O2/c1-34-28-36-13-11-22(38-28)20-6-5-12-35-27(20)41-25-16-18(7-9-21(25)30)26(40)37-23-17-19(29(31,32)33)8-10-24(23)39-14-3-2-4-15-39/h5-13,16-17H,2-4,14-15H2,1H3,(H,37,40)(H,34,36,38).
What are the key properties of 4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide?
4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 583.01 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 23646933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).