About N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide (PubChem CID 22254921) has the molecular formula C27H28FN5O5S
and a molecular weight of 553.62 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]methanesulfonamide.
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]methanesulfonamide |
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| PubChem CID | 22254921 |
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| Molecular Formula | C27H28FN5O5S |
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| Molecular Weight | 553.62 g/mol |
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| Exact Mass | 553.18 |
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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]methanesulfonamide |
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| SMILES | CC1(CNS(C)(=O)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(OCc4ccccc4)n3)[nH]2)OC1 |
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| InChI | InChI=1S/C27H28FN5O5S/c1-27(15-30-39(2,34)35)16-37-25(38-17-27)24-32-22(19-8-10-20(28)11-9-19)23(33-24)21-12-13-29-26(31-21)36-14-18-6-4-3-5-7-18/h3-13,25,30H,14-17H2,1-2H3,(H,32,33) |
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| InChIKey | UGGFBOOTIFBFJH-UHFFFAOYSA-N |
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| XLogP | 3.85 |
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| TPSA | 128.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 553.62 |
| LogP ≤ 5 | 3.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide with MolForge
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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]methanesulfonamide?
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]methanesulfonamide (CID 22254921) is N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide.
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]methanesulfonamide?
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]methanesulfonamide is CC1(CNS(C)(=O)=O)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]methanesulfonamide?
The InChIKey is UGGFBOOTIFBFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5S/c1-27(15-30-39(2,34)35)16-37-25(38-17-27)24-32-22(19-8-10-20(28)11-9-19)23(33-24)21-12-13-29-26(31-21)36-14-18-6-4-3-5-7-18/h3-13,25,30H,14-17H2,1-2H3,(H,32,33).
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]methanesulfonamide?
N-[[2-[4-(4-fluorophenyl)-5-(2-phenylmethoxypyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide has a molecular weight of 553.62 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 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]methanesulfonamide is sourced from PubChem (CID 22254921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).