About 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile
4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 57254456) has the molecular formula C27H26F3N5O3
and a molecular weight of 525.53 g/mol. Its IUPAC name is 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 57254456 |
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| Molecular Formula | C27H26F3N5O3 |
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| Molecular Weight | 525.53 g/mol |
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| Exact Mass | 525.20 |
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| IUPAC Name | 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile |
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| SMILES | N#Cc1ccc(Cn2cncc2CN2CCC3(CC2)CN(Cc2ccccc2OC(F)(F)F)C(=O)O3)cc1 |
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| InChI | InChI=1S/C27H26F3N5O3/c28-27(29,30)37-24-4-2-1-3-22(24)16-34-18-26(38-25(34)36)9-11-33(12-10-26)17-23-14-32-19-35(23)15-21-7-5-20(13-31)6-8-21/h1-8,14,19H,9-12,15-18H2 |
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| InChIKey | BGZSWYSZUAQPLC-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 83.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.53 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 57254456) is 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCC3(CC2)CN(Cc2ccccc2OC(F)(F)F)C(=O)O3)cc1.
What is the InChIKey of 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is BGZSWYSZUAQPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c28-27(29,30)37-24-4-2-1-3-22(24)16-34-18-26(38-25(34)36)9-11-33(12-10-26)17-23-14-32-19-35(23)15-21-7-5-20(13-31)6-8-21/h1-8,14,19H,9-12,15-18H2.
What are the key properties of 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 525.53 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[2-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 57254456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).