About [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate
[4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate (PubChem CID 89299606) has the molecular formula C32H23ClFN5O4
and a molecular weight of 596.02 g/mol. Its IUPAC name is [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate.
Molecular Properties
| Compound Name | [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate |
|---|
| PubChem CID | 89299606 |
|---|
| Molecular Formula | C32H23ClFN5O4 |
|---|
| Molecular Weight | 596.02 g/mol |
|---|
| Exact Mass | 595.14 |
|---|
| IUPAC Name | [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate |
|---|
| SMILES | O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(CF)c1 |
|---|
| InChI | InChI=1S/C32H23ClFN5O4/c33-28-14-11-24(37-29(40)22-8-4-5-20(15-22)17-34)16-27(28)30(41)38-25-18-35-32(36-19-25)39-23-9-12-26(13-10-23)43-31(42)21-6-2-1-3-7-21/h1-16,18-19H,17H2,(H,37,40)(H,38,41)(H,35,36,39) |
|---|
| InChIKey | FOEBFWYQXZSHTA-UHFFFAOYSA-N |
|---|
| XLogP | 7.07 |
|---|
| TPSA | 122.31 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 596.02 |
| LogP ≤ 5 | 7.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Analyze [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate 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-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate?
The IUPAC name of [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate (CID 89299606) is [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate.
What is the SMILES notation for [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate?
The canonical SMILES for [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(OC(=O)c4ccccc4)cc3)nc2)c1)c1cccc(CF)c1.
What is the InChIKey of [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate?
The InChIKey is FOEBFWYQXZSHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClFN5O4/c33-28-14-11-24(37-29(40)22-8-4-5-20(15-22)17-34)16-27(28)30(41)38-25-18-35-32(36-19-25)39-23-9-12-26(13-10-23)43-31(42)21-6-2-1-3-7-21/h1-16,18-19H,17H2,(H,37,40)(H,38,41)(H,35,36,39).
What are the key properties of [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate?
[4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate has a molecular weight of 596.02 g/mol, XLogP of 7.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[[2-chloro-5-[[3-(fluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]phenyl] benzoate is sourced from PubChem (CID 89299606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).