About 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (PubChem CID 162395554) has the molecular formula C30H26F4N4O2
and a molecular weight of 550.56 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.
Molecular Properties
| Compound Name | 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile |
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| PubChem CID | 162395554 |
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| Molecular Formula | C30H26F4N4O2 |
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| Molecular Weight | 550.56 g/mol |
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| Exact Mass | 550.20 |
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| IUPAC Name | 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile |
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| SMILES | N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1 |
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| InChI | InChI=1S/C30H26F4N4O2/c31-27-15-24(6-9-28(27)39-20-23-3-1-2-22(14-23)17-35)29-16-26(36-40-29)19-38-12-10-37(11-13-38)18-21-4-7-25(8-5-21)30(32,33)34/h1-9,14-16H,10-13,18-20H2 |
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| InChIKey | QXBAVMHRENTKKG-UHFFFAOYSA-N |
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| XLogP | 6.27 |
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| TPSA | 65.53 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 550.56 |
| LogP ≤ 5 | 6.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (CID 162395554) is 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2F)c1.
What is the InChIKey of 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The InChIKey is QXBAVMHRENTKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O2/c31-27-15-24(6-9-28(27)39-20-23-3-1-2-22(14-23)17-35)29-16-26(36-40-29)19-38-12-10-37(11-13-38)18-21-4-7-25(8-5-21)30(32,33)34/h1-9,14-16H,10-13,18-20H2.
What are the key properties of 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile has a molecular weight of 550.56 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 162395554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).