About 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58525331) has the molecular formula C26H28F3N5O5S
and a molecular weight of 579.60 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
Molecular Properties
| Compound Name | 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
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| PubChem CID | 58525331 |
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| Molecular Formula | C26H28F3N5O5S |
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| Molecular Weight | 579.60 g/mol |
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| Exact Mass | 579.18 |
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| IUPAC Name | 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide |
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| SMILES | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(S(C)(=O)=O)cc2)n1 |
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| InChI | InChI=1S/C26H28F3N5O5S/c1-34-12-10-17(11-13-34)31-23(35)16-4-9-21(22(14-16)38-2)32-25-30-15-20(26(27,28)29)24(33-25)39-18-5-7-19(8-6-18)40(3,36)37/h4-9,14-15,17H,10-13H2,1-3H3,(H,31,35)(H,30,32,33) |
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| InChIKey | SMNPVXFENSKIFH-UHFFFAOYSA-N |
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| XLogP | 4.27 |
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| TPSA | 122.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 579.60 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58525331) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccc(S(C)(=O)=O)cc2)n1.
What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is SMNPVXFENSKIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O5S/c1-34-12-10-17(11-13-34)31-23(35)16-4-9-21(22(14-16)38-2)32-25-30-15-20(26(27,28)29)24(33-25)39-18-5-7-19(8-6-18)40(3,36)37/h4-9,14-15,17H,10-13H2,1-3H3,(H,31,35)(H,30,32,33).
What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 579.60 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-(4-methylsulfonylphenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58525331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).