About 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428633) has the molecular formula C38H33F3N2O3
and a molecular weight of 622.69 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
Molecular Properties
| Compound Name | 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone |
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| PubChem CID | 58428633 |
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| Molecular Formula | C38H33F3N2O3 |
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| Molecular Weight | 622.69 g/mol |
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| Exact Mass | 622.24 |
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| IUPAC Name | 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone |
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| SMILES | Cc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C38H33F3N2O3/c1-25-7-5-6-10-32(25)24-33(44)31-17-15-29(16-18-31)28-13-11-26(12-14-28)23-34(45)35-36(38(39,40)41)42-37(46-35)43-21-19-30(20-22-43)27-8-3-2-4-9-27/h2-18,30H,19-24H2,1H3 |
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| InChIKey | IMSPEHNFHIVAKQ-UHFFFAOYSA-N |
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| XLogP | 8.90 |
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| TPSA | 63.41 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.69 |
| LogP ≤ 5 | 8.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428633) is 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is Cc1ccccc1CC(=O)c1ccc(-c2ccc(CC(=O)c3oc(N4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is IMSPEHNFHIVAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N2O3/c1-25-7-5-6-10-32(25)24-33(44)31-17-15-29(16-18-31)28-13-11-26(12-14-28)23-34(45)35-36(38(39,40)41)42-37(46-35)43-21-19-30(20-22-43)27-8-3-2-4-9-27/h2-18,30H,19-24H2,1H3.
What are the key properties of 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 622.69 g/mol, XLogP of 8.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2-methylphenyl)acetyl]phenyl]phenyl]-1-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).