About methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate
methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate (PubChem CID 67984631) has the molecular formula C28H28F3N3O4
and a molecular weight of 527.54 g/mol. Its IUPAC name is methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate.
Molecular Properties
| Compound Name | methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate |
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| PubChem CID | 67984631 |
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| Molecular Formula | C28H28F3N3O4 |
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| Molecular Weight | 527.54 g/mol |
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| Exact Mass | 527.20 |
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| IUPAC Name | methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate |
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| SMILES | COC(=O)c1ccnc(N2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)c1 |
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| InChI | InChI=1S/C28H28F3N3O4/c1-36-27(35)17-10-11-32-24(12-17)34-18-8-9-19(34)14-20(13-18)37-15-22-25(33-38-26(22)16-6-7-16)21-4-2-3-5-23(21)28(29,30)31/h2-5,10-12,16,18-20H,6-9,13-15H2,1H3 |
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| InChIKey | WVOQSZPJLJFZQL-UHFFFAOYSA-N |
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| XLogP | 6.14 |
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| TPSA | 77.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 527.54 |
| LogP ≤ 5 | 6.14 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate (CID 67984631) is methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(N2C3CCC2CC(OCc2c(-c4ccccc4C(F)(F)F)noc2C2CC2)C3)c1.
What is the InChIKey of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate?
The InChIKey is WVOQSZPJLJFZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c1-36-27(35)17-10-11-32-24(12-17)34-18-8-9-19(34)14-20(13-18)37-15-22-25(33-38-26(22)16-6-7-16)21-4-2-3-5-23(21)28(29,30)31/h2-5,10-12,16,18-20H,6-9,13-15H2,1H3.
What are the key properties of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate?
methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate has a molecular weight of 527.54 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate is sourced from PubChem (CID 67984631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).