About N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide
N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide (PubChem CID 166354385) has the molecular formula C29H28BrClFN3O4
and a molecular weight of 616.92 g/mol. Its IUPAC name is N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide.
Molecular Properties
| Compound Name | N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide |
|---|
| PubChem CID | 166354385 |
|---|
| Molecular Formula | C29H28BrClFN3O4 |
|---|
| Molecular Weight | 616.92 g/mol |
|---|
| Exact Mass | 615.09 |
|---|
| IUPAC Name | N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide |
|---|
| SMILES | CC1CCCCN1C(=O)c1ccc(NC(=O)C(=O)N(C)Cc2ccccc2Oc2ccc(Br)cc2F)cc1Cl |
|---|
| InChI | InChI=1S/C29H28BrClFN3O4/c1-18-7-5-6-14-35(18)28(37)22-12-11-21(16-23(22)31)33-27(36)29(38)34(2)17-19-8-3-4-9-25(19)39-26-13-10-20(30)15-24(26)32/h3-4,8-13,15-16,18H,5-7,14,17H2,1-2H3,(H,33,36) |
|---|
| InChIKey | ZAWBFCSSYSPRRY-UHFFFAOYSA-N |
|---|
| XLogP | 6.65 |
|---|
| TPSA | 78.95 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 616.92 |
| LogP ≤ 5 | 6.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Analyze N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide 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'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide?
The IUPAC name of N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide (CID 166354385) is N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide.
What is the SMILES notation for N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide?
The canonical SMILES for N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide is CC1CCCCN1C(=O)c1ccc(NC(=O)C(=O)N(C)Cc2ccccc2Oc2ccc(Br)cc2F)cc1Cl.
What is the InChIKey of N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide?
The InChIKey is ZAWBFCSSYSPRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrClFN3O4/c1-18-7-5-6-14-35(18)28(37)22-12-11-21(16-23(22)31)33-27(36)29(38)34(2)17-19-8-3-4-9-25(19)39-26-13-10-20(30)15-24(26)32/h3-4,8-13,15-16,18H,5-7,14,17H2,1-2H3,(H,33,36).
What are the key properties of N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide?
N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide has a molecular weight of 616.92 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-(4-bromo-2-fluorophenoxy)phenyl]methyl]-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-N'-methyloxamide is sourced from PubChem (CID 166354385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).