About 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 58428546) has the molecular formula C28H29F3N4O4
and a molecular weight of 542.56 g/mol. Its IUPAC name is 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
Molecular Properties
| Compound Name | 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide |
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| PubChem CID | 58428546 |
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| Molecular Formula | C28H29F3N4O4 |
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| Molecular Weight | 542.56 g/mol |
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| Exact Mass | 542.21 |
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| IUPAC Name | 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide |
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| SMILES | CC(=O)CCNC(=O)c1ccc(-c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1 |
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| InChI | InChI=1S/C28H29F3N4O4/c1-17-4-3-15-35(16-17)27-34-24(28(29,30)31)23(39-27)26(38)33-22-11-9-20(10-12-22)19-5-7-21(8-6-19)25(37)32-14-13-18(2)36/h5-12,17H,3-4,13-16H2,1-2H3,(H,32,37)(H,33,38) |
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| InChIKey | WXQRJSBCZWWEEE-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 104.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.56 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 58428546) is 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is CC(=O)CCNC(=O)c1ccc(-c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is WXQRJSBCZWWEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-17-4-3-15-35(16-17)27-34-24(28(29,30)31)23(39-27)26(38)33-22-11-9-20(10-12-22)19-5-7-21(8-6-19)25(37)32-14-13-18(2)36/h5-12,17H,3-4,13-16H2,1-2H3,(H,32,37)(H,33,38).
What are the key properties of 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 542.56 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylpiperidin-1-yl)-N-[4-[4-(3-oxobutylcarbamoyl)phenyl]phenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 58428546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).