About methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate (PubChem CID 67983403) has the molecular formula C28H28F3N3O5
and a molecular weight of 543.54 g/mol. Its IUPAC name is methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate |
|---|
| PubChem CID | 67983403 |
|---|
| Molecular Formula | C28H28F3N3O5 |
|---|
| Molecular Weight | 543.54 g/mol |
|---|
| Exact Mass | 543.20 |
|---|
| IUPAC Name | methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate |
|---|
| SMILES | COC(=O)c1ccnc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)c1 |
|---|
| InChI | InChI=1S/C28H28F3N3O5/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(33-39-26(22)16-6-7-16)21-4-2-3-5-23(21)38-28(29,30)31/h2-5,10-12,16,18-20H,6-9,13-15H2,1H3 |
|---|
| InChIKey | XCHZCCQOGLJULE-UHFFFAOYSA-N |
|---|
| XLogP | 6.02 |
|---|
| TPSA | 86.92 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 543.54 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate (CID 67983403) is methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(N2C3CCC2CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)C3)c1.
What is the InChIKey of methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate?
The InChIKey is XCHZCCQOGLJULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O5/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(33-39-26(22)16-6-7-16)21-4-2-3-5-23(21)38-28(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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate has a molecular weight of 543.54 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-4-carboxylate is sourced from PubChem (CID 67983403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).