About 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide
2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (PubChem CID 25123379) has the molecular formula C22H26BrF3N4O2
and a molecular weight of 515.37 g/mol. Its IUPAC name is 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.
Molecular Properties
| Compound Name | 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide |
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| PubChem CID | 25123379 |
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| Molecular Formula | C22H26BrF3N4O2 |
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| Molecular Weight | 515.37 g/mol |
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| Exact Mass | 514.12 |
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| IUPAC Name | 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide |
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| SMILES | COc1cc(CC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(Br)c1N |
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| InChI | InChI=1S/C22H26BrF3N4O2/c1-13-5-7-30(8-6-13)21-15(3-4-18(29-21)22(24,25)26)12-28-19(31)11-14-9-16(23)20(27)17(10-14)32-2/h3-4,9-10,13H,5-8,11-12,27H2,1-2H3,(H,28,31) |
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| InChIKey | HSARPVRSWGKTBT-UHFFFAOYSA-N |
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| XLogP | 4.55 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.37 |
| LogP ≤ 5 | 4.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide (CID 25123379) is 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is COc1cc(CC(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)cc(Br)c1N.
What is the InChIKey of 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
The InChIKey is HSARPVRSWGKTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrF3N4O2/c1-13-5-7-30(8-6-13)21-15(3-4-18(29-21)22(24,25)26)12-28-19(31)11-14-9-16(23)20(27)17(10-14)32-2/h3-4,9-10,13H,5-8,11-12,27H2,1-2H3,(H,28,31).
What are the key properties of 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide?
2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide has a molecular weight of 515.37 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-bromo-5-methoxyphenyl)-N-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 25123379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).