About N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide
N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide (PubChem CID 22255408) has the molecular formula C33H30FN5O4
and a molecular weight of 579.63 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide.
Molecular Properties
| Compound Name | N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide |
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| PubChem CID | 22255408 |
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| Molecular Formula | C33H30FN5O4 |
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| Molecular Weight | 579.63 g/mol |
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| Exact Mass | 579.23 |
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| IUPAC Name | N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide |
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| SMILES | CC1(CNC(=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCc4ccccc4)n3)[nH]2)OC1 |
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| InChI | InChI=1S/C33H30FN5O4/c1-33(19-36-30(40)24-10-6-3-7-11-24)20-42-31(43-21-33)29-38-27(23-12-14-25(34)15-13-23)28(39-29)26-16-17-35-32(37-26)41-18-22-8-4-2-5-9-22/h2-17,31H,18-21H2,1H3,(H,36,40)(H,38,39) |
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| InChIKey | MOFXTQXXYAAKEN-UHFFFAOYSA-N |
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| XLogP | 5.73 |
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| TPSA | 111.25 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.63 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?
The IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide (CID 22255408) is N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide.
What is the SMILES notation for N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?
The canonical SMILES for N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide is CC1(CNC(=O)c2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCc4ccccc4)n3)[nH]2)OC1.
What is the InChIKey of N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?
The InChIKey is MOFXTQXXYAAKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O4/c1-33(19-36-30(40)24-10-6-3-7-11-24)20-42-31(43-21-33)29-38-27(23-12-14-25(34)15-13-23)28(39-29)26-16-17-35-32(37-26)41-18-22-8-4-2-5-9-22/h2-17,31H,18-21H2,1H3,(H,36,40)(H,38,39).
What are the key properties of N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide?
N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide has a molecular weight of 579.63 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]benzamide is sourced from PubChem (CID 22255408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).