About 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone
2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (PubChem CID 58428735) has the molecular formula C32H28ClF3N2O3
and a molecular weight of 581.03 g/mol. Its IUPAC name is 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
Molecular Properties
| Compound Name | 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone |
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| PubChem CID | 58428735 |
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| Molecular Formula | C32H28ClF3N2O3 |
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| Molecular Weight | 581.03 g/mol |
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| Exact Mass | 580.17 |
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| IUPAC Name | 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone |
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| SMILES | CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)Cc5ccccc5Cl)cc4)cc3)o2)C1 |
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| InChI | InChI=1S/C32H28ClF3N2O3/c1-20-5-4-16-38(19-20)31-37-30(32(34,35)36)29(41-31)28(40)17-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27(39)18-25-6-2-3-7-26(25)33/h2-3,6-15,20H,4-5,16-19H2,1H3 |
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| InChIKey | AOXQJAZGHZXWBM-UHFFFAOYSA-N |
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| XLogP | 8.10 |
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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 | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 581.03 |
| LogP ≤ 5 | 8.10 |
| 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-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The IUPAC name of 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone (CID 58428735) is 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone.
What is the SMILES notation for 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The canonical SMILES for 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(-c4ccc(C(=O)Cc5ccccc5Cl)cc4)cc3)o2)C1.
What is the InChIKey of 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
The InChIKey is AOXQJAZGHZXWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N2O3/c1-20-5-4-16-38(19-20)31-37-30(32(34,35)36)29(41-31)28(40)17-21-8-10-22(11-9-21)23-12-14-24(15-13-23)27(39)18-25-6-2-3-7-26(25)33/h2-3,6-15,20H,4-5,16-19H2,1H3.
What are the key properties of 2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone?
2-[4-[4-[2-(2-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone has a molecular weight of 581.03 g/mol, XLogP of 8.10, 8 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-chlorophenyl)acetyl]phenyl]phenyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone is sourced from PubChem (CID 58428735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).