About 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone
1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 122652950) has the molecular formula C24H21ClF2N2O4S
and a molecular weight of 506.96 g/mol. Its IUPAC name is 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone |
|---|
| PubChem CID | 122652950 |
|---|
| Molecular Formula | C24H21ClF2N2O4S |
|---|
| Molecular Weight | 506.96 g/mol |
|---|
| Exact Mass | 506.09 |
|---|
| IUPAC Name | 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone |
|---|
| SMILES | CC(=O)N1CCN(Cc2cc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s3)cc(Cl)c2O)CC1 |
|---|
| InChI | InChI=1S/C24H21ClF2N2O4S/c1-13(30)29-8-6-28(7-9-29)12-15-10-14(11-16(25)23(15)32)19-4-5-20(34-19)24(33)21-17(26)2-3-18(31)22(21)27/h2-5,10-11,31-32H,6-9,12H2,1H3 |
|---|
| InChIKey | JLOPPFLHAQHJCL-UHFFFAOYSA-N |
|---|
| XLogP | 4.65 |
|---|
| TPSA | 81.08 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 506.96 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone 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 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone (CID 122652950) is 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cc(-c3ccc(C(=O)c4c(F)ccc(O)c4F)s3)cc(Cl)c2O)CC1.
What is the InChIKey of 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is JLOPPFLHAQHJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N2O4S/c1-13(30)29-8-6-28(7-9-29)12-15-10-14(11-16(25)23(15)32)19-4-5-20(34-19)24(33)21-17(26)2-3-18(31)22(21)27/h2-5,10-11,31-32H,6-9,12H2,1H3.
What are the key properties of 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 506.96 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-chloro-5-[5-(2,6-difluoro-3-hydroxybenzoyl)thiophen-2-yl]-2-hydroxyphenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122652950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).