About 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 21193443) has the molecular formula C27H29F3N4O2
and a molecular weight of 498.55 g/mol. Its IUPAC name is 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 21193443 |
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| Molecular Formula | C27H29F3N4O2 |
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| Molecular Weight | 498.55 g/mol |
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| Exact Mass | 498.22 |
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| IUPAC Name | 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile |
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| SMILES | COCC1(Cc2ccccc2OC(F)(F)F)CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1 |
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| InChI | InChI=1S/C27H29F3N4O2/c1-35-19-26(14-23-4-2-3-5-25(23)36-27(28,29)30)10-12-33(13-11-26)18-24-16-32-20-34(24)17-22-8-6-21(15-31)7-9-22/h2-9,16,20H,10-14,17-19H2,1H3 |
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| InChIKey | XQMRFPSAIGOIDY-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 63.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.55 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 21193443) is 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is COCC1(Cc2ccccc2OC(F)(F)F)CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is XQMRFPSAIGOIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-35-19-26(14-23-4-2-3-5-25(23)36-27(28,29)30)10-12-33(13-11-26)18-24-16-32-20-34(24)17-22-8-6-21(15-31)7-9-22/h2-9,16,20H,10-14,17-19H2,1H3.
What are the key properties of 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 498.55 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(methoxymethyl)-4-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 21193443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).