About N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide (PubChem CID 158104572) has the molecular formula C25H18F3N5O4
and a molecular weight of 509.44 g/mol. Its IUPAC name is N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide |
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| PubChem CID | 158104572 |
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| Molecular Formula | C25H18F3N5O4 |
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| Molecular Weight | 509.44 g/mol |
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| Exact Mass | 509.13 |
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| IUPAC Name | N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide |
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| SMILES | Cc1cn(-c2cc(NC(=O)c3coc4cc(Oc5cc(=O)[nH]c(C)n5)ccc34)cc(C(F)(F)F)c2)cn1 |
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| InChI | InChI=1S/C25H18F3N5O4/c1-13-10-33(12-29-13)17-6-15(25(26,27)28)5-16(7-17)32-24(35)20-11-36-21-8-18(3-4-19(20)21)37-23-9-22(34)30-14(2)31-23/h3-12H,1-2H3,(H,32,35)(H,30,31,34) |
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| InChIKey | FPRJOCMBSSHXHW-UHFFFAOYSA-N |
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| XLogP | 5.38 |
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| TPSA | 115.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.44 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide?
The IUPAC name of N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide (CID 158104572) is N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide is Cc1cn(-c2cc(NC(=O)c3coc4cc(Oc5cc(=O)[nH]c(C)n5)ccc34)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide?
The InChIKey is FPRJOCMBSSHXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O4/c1-13-10-33(12-29-13)17-6-15(25(26,27)28)5-16(7-17)32-24(35)20-11-36-21-8-18(3-4-19(20)21)37-23-9-22(34)30-14(2)31-23/h3-12H,1-2H3,(H,32,35)(H,30,31,34).
What are the key properties of N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide?
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide has a molecular weight of 509.44 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 158104572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).