About ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate
ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate (PubChem CID 175062000) has the molecular formula C31H34F3N5O4
and a molecular weight of 597.64 g/mol. Its IUPAC name is ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate.
Molecular Properties
| Compound Name | ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate |
|---|
| PubChem CID | 175062000 |
|---|
| Molecular Formula | C31H34F3N5O4 |
|---|
| Molecular Weight | 597.64 g/mol |
|---|
| Exact Mass | 597.26 |
|---|
| IUPAC Name | ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate |
|---|
| SMILES | CCOC(=O)N(c1cn(CCCCc2ccc(OCc3coc(C=Cc4ccc(C(F)(F)F)cc4)n3)cc2)nn1)C(C)C |
|---|
| InChI | InChI=1S/C31H34F3N5O4/c1-4-41-30(40)39(22(2)3)28-19-38(37-36-28)18-6-5-7-23-10-15-27(16-11-23)42-20-26-21-43-29(35-26)17-12-24-8-13-25(14-9-24)31(32,33)34/h8-17,19,21-22H,4-7,18,20H2,1-3H3 |
|---|
| InChIKey | SWOINZBAQNHYPZ-UHFFFAOYSA-N |
|---|
| XLogP | 7.43 |
|---|
| TPSA | 95.51 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 13 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 597.64 |
| LogP ≤ 5 | 7.43 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate 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 ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate?
The IUPAC name of ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate (CID 175062000) is ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate.
What is the SMILES notation for ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate?
The canonical SMILES for ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate is CCOC(=O)N(c1cn(CCCCc2ccc(OCc3coc(C=Cc4ccc(C(F)(F)F)cc4)n3)cc2)nn1)C(C)C.
What is the InChIKey of ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate?
The InChIKey is SWOINZBAQNHYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-4-41-30(40)39(22(2)3)28-19-38(37-36-28)18-6-5-7-23-10-15-27(16-11-23)42-20-26-21-43-29(35-26)17-12-24-8-13-25(14-9-24)31(32,33)34/h8-17,19,21-22H,4-7,18,20H2,1-3H3.
What are the key properties of ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate?
ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate has a molecular weight of 597.64 g/mol, XLogP of 7.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate is sourced from PubChem (CID 175062000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).