About 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile
4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile (PubChem CID 68812986) has the molecular formula C45H37FN4OS
and a molecular weight of 700.88 g/mol. Its IUPAC name is 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile.
Molecular Properties
| Compound Name | 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile |
|---|
| PubChem CID | 68812986 |
|---|
| Molecular Formula | C45H37FN4OS |
|---|
| Molecular Weight | 700.88 g/mol |
|---|
| Exact Mass | 700.27 |
|---|
| IUPAC Name | 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile |
|---|
| SMILES | CCc1cc(O)c(F)c(C(Nc2ccc(C#N)cc2)c2nc(-c3ccccc3SC)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1 |
|---|
| InChI | InChI=1S/C45H37FN4OS/c1-3-31-27-38(42(46)40(51)28-31)43(48-36-25-23-32(29-47)24-26-36)44-49-39(37-21-13-14-22-41(37)52-2)30-50(44)45(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-28,30,43,48,51H,3H2,1-2H3 |
|---|
| InChIKey | OUXLXWUZWVTYQZ-UHFFFAOYSA-N |
|---|
| XLogP | 10.59 |
|---|
| TPSA | 73.87 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 52 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 700.88 |
| LogP ≤ 5 | 10.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
|---|
Analyze 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile 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 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile?
The IUPAC name of 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile (CID 68812986) is 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile.
What is the SMILES notation for 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile?
The canonical SMILES for 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile is CCc1cc(O)c(F)c(C(Nc2ccc(C#N)cc2)c2nc(-c3ccccc3SC)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile?
The InChIKey is OUXLXWUZWVTYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37FN4OS/c1-3-31-27-38(42(46)40(51)28-31)43(48-36-25-23-32(29-47)24-26-36)44-49-39(37-21-13-14-22-41(37)52-2)30-50(44)45(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-28,30,43,48,51H,3H2,1-2H3.
What are the key properties of 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile?
4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile has a molecular weight of 700.88 g/mol, XLogP of 10.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-ethyl-2-fluoro-3-hydroxyphenyl)-[4-(2-methylsulfanylphenyl)-1-tritylimidazol-2-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 68812986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).