About 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide (PubChem CID 162667077) has the molecular formula C27H28F3N3O5
and a molecular weight of 531.53 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide |
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| PubChem CID | 162667077 |
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| Molecular Formula | C27H28F3N3O5 |
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| Molecular Weight | 531.53 g/mol |
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| Exact Mass | 531.20 |
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| IUPAC Name | 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide |
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| SMILES | COc1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1 |
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| InChI | InChI=1S/C27H28F3N3O5/c1-35-20-6-4-5-18(15-20)31-26(34)33-13-11-19(12-14-33)36-16-22-24(32-38-25(22)17-9-10-17)21-7-2-3-8-23(21)37-27(28,29)30/h2-8,15,17,19H,9-14,16H2,1H3,(H,31,34) |
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| InChIKey | PZNVMWMYEMJHKB-UHFFFAOYSA-N |
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| XLogP | 6.34 |
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| TPSA | 86.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.53 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide (CID 162667077) is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide is COc1cccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)c1.
What is the InChIKey of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide?
The InChIKey is PZNVMWMYEMJHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O5/c1-35-20-6-4-5-18(15-20)31-26(34)33-13-11-19(12-14-33)36-16-22-24(32-38-25(22)17-9-10-17)21-7-2-3-8-23(21)37-27(28,29)30/h2-8,15,17,19H,9-14,16H2,1H3,(H,31,34).
What are the key properties of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide?
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide has a molecular weight of 531.53 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-(3-methoxyphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 162667077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).