About [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid
[4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid (PubChem CID 22448887) has the molecular formula C27H23FN4O5
and a molecular weight of 502.50 g/mol. Its IUPAC name is [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid.
Molecular Properties
| Compound Name | [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid |
|---|
| PubChem CID | 22448887 |
|---|
| Molecular Formula | C27H23FN4O5 |
|---|
| Molecular Weight | 502.50 g/mol |
|---|
| Exact Mass | 502.17 |
|---|
| IUPAC Name | [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid |
|---|
| SMILES | COc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1-c1ccc(F)cc1C |
|---|
| InChI | InChI=1S/C27H23FN4O5/c1-16-10-18(28)6-7-20(16)21-12-22(23(31-27(35)36)13-25(21)37-2)30-26(34)14-24(33)17-4-3-5-19(11-17)32-9-8-29-15-32/h3-13,15,31H,14H2,1-2H3,(H,30,34)(H,35,36) |
|---|
| InChIKey | GRWMPTAEWSRPFK-UHFFFAOYSA-N |
|---|
| XLogP | 5.30 |
|---|
| TPSA | 122.55 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 502.50 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
|---|
Analyze [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid 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-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
The IUPAC name of [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid (CID 22448887) is [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid.
What is the SMILES notation for [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
The canonical SMILES for [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid is COc1cc(NC(=O)O)c(NC(=O)CC(=O)c2cccc(-n3ccnc3)c2)cc1-c1ccc(F)cc1C.
What is the InChIKey of [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
The InChIKey is GRWMPTAEWSRPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O5/c1-16-10-18(28)6-7-20(16)21-12-22(23(31-27(35)36)13-25(21)37-2)30-26(34)14-24(33)17-4-3-5-19(11-17)32-9-8-29-15-32/h3-13,15,31H,14H2,1-2H3,(H,30,34)(H,35,36).
What are the key properties of [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid?
[4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid has a molecular weight of 502.50 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluoro-2-methylphenyl)-2-[[3-(3-imidazol-1-ylphenyl)-3-oxopropanoyl]amino]-5-methoxyphenyl]carbamic acid is sourced from PubChem (CID 22448887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).