About 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 46208510) has the molecular formula C26H24ClF3N6O3
and a molecular weight of 560.96 g/mol. Its IUPAC name is 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
Molecular Properties
| Compound Name | 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
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| PubChem CID | 46208510 |
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| Molecular Formula | C26H24ClF3N6O3 |
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| Molecular Weight | 560.96 g/mol |
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| Exact Mass | 560.16 |
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| IUPAC Name | 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide |
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| SMILES | COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(Cl)c2C#N)n1 |
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| InChI | InChI=1S/C26H24ClF3N6O3/c1-36-10-8-16(9-11-36)33-23(37)15-6-7-20(22(12-15)38-2)34-25-32-14-18(26(28,29)30)24(35-25)39-21-5-3-4-19(27)17(21)13-31/h3-7,12,14,16H,8-11H2,1-2H3,(H,33,37)(H,32,34,35) |
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| InChIKey | VLVQXMAJACCRJS-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 112.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.96 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 46208510) is 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc(Cl)c2C#N)n1.
What is the InChIKey of 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is VLVQXMAJACCRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N6O3/c1-36-10-8-16(9-11-36)33-23(37)15-6-7-20(22(12-15)38-2)34-25-32-14-18(26(28,29)30)24(35-25)39-21-5-3-4-19(27)17(21)13-31/h3-7,12,14,16H,8-11H2,1-2H3,(H,33,37)(H,32,34,35).
What are the key properties of 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 560.96 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-2-cyanophenoxy)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 46208510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).