About N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 88616741) has the molecular formula C31H32FN5O4
and a molecular weight of 557.63 g/mol. Its IUPAC name is N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
Molecular Properties
| Compound Name | N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide |
|---|
| PubChem CID | 88616741 |
|---|
| Molecular Formula | C31H32FN5O4 |
|---|
| Molecular Weight | 557.63 g/mol |
|---|
| Exact Mass | 557.24 |
|---|
| IUPAC Name | N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide |
|---|
| SMILES | Cc1cc(COc2ccc(C(=O)NC(C(=O)NO)C3CN(Cc4ccc(F)cc4)CCN3)cc2)c2ccccc2n1 |
|---|
| InChI | InChI=1S/C31H32FN5O4/c1-20-16-23(26-4-2-3-5-27(26)34-20)19-41-25-12-8-22(9-13-25)30(38)35-29(31(39)36-40)28-18-37(15-14-33-28)17-21-6-10-24(32)11-7-21/h2-13,16,28-29,33,40H,14-15,17-19H2,1H3,(H,35,38)(H,36,39) |
|---|
| InChIKey | WDQMEYFADNVEQY-UHFFFAOYSA-N |
|---|
| XLogP | 3.34 |
|---|
| TPSA | 115.82 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 557.63 |
| LogP ≤ 5 | 3.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide 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 N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The IUPAC name of N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 88616741) is N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.
What is the SMILES notation for N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The canonical SMILES for N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NC(C(=O)NO)C3CN(Cc4ccc(F)cc4)CCN3)cc2)c2ccccc2n1.
What is the InChIKey of N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
The InChIKey is WDQMEYFADNVEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4/c1-20-16-23(26-4-2-3-5-27(26)34-20)19-41-25-12-8-22(9-13-25)30(38)35-29(31(39)36-40)28-18-37(15-14-33-28)17-21-6-10-24(32)11-7-21/h2-13,16,28-29,33,40H,14-15,17-19H2,1H3,(H,35,38)(H,36,39).
What are the key properties of N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?
N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 557.63 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2S)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]-2-(hydroxyamino)-2-oxoethyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 88616741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).