About 3-[[2-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile
3-[[2-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (PubChem CID 164625356) has the molecular formula C31H29F3N4O2
and a molecular weight of 546.59 g/mol. Its IUPAC name is 3-[[2-methyl-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-methyl-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 | 164625356 |
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| Molecular Formula | C31H29F3N4O2 |
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| Molecular Weight | 546.59 g/mol |
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| Exact Mass | 546.22 |
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| IUPAC Name | 3-[[2-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile |
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| SMILES | Cc1cc(-c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)no2)ccc1OCc1cccc(C#N)c1 |
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| InChI | InChI=1S/C31H29F3N4O2/c1-22-15-26(7-10-29(22)39-21-25-4-2-3-24(16-25)18-35)30-17-28(36-40-30)20-38-13-11-37(12-14-38)19-23-5-8-27(9-6-23)31(32,33)34/h2-10,15-17H,11-14,19-21H2,1H3 |
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| InChIKey | ADIXQAWUEPGBRI-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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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 | 546.59 |
| LogP ≤ 5 | 6.44 |
| 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-methyl-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-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile (CID 164625356) is 3-[[2-methyl-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-methyl-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-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is Cc1cc(-c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)no2)ccc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
The InChIKey is ADIXQAWUEPGBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2/c1-22-15-26(7-10-29(22)39-21-25-4-2-3-24(16-25)18-35)30-17-28(36-40-30)20-38-13-11-37(12-14-38)19-23-5-8-27(9-6-23)31(32,33)34/h2-10,15-17H,11-14,19-21H2,1H3.
What are the key properties of 3-[[2-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile?
3-[[2-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile has a molecular weight of 546.59 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-4-[3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazol-5-yl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 164625356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).