About 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone
1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 70802913) has the molecular formula C26H26F3N5O3
and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone |
|---|
| PubChem CID | 70802913 |
|---|
| Molecular Formula | C26H26F3N5O3 |
|---|
| Molecular Weight | 513.52 g/mol |
|---|
| Exact Mass | 513.20 |
|---|
| IUPAC Name | 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone |
|---|
| SMILES | COc1cc(N2CCN(C(=O)Cn3cnc4cc(C(F)(F)F)ccc43)C[C@@H]2C)ccc1-c1cnc(C)o1 |
|---|
| InChI | InChI=1S/C26H26F3N5O3/c1-16-13-32(25(35)14-33-15-31-21-10-18(26(27,28)29)4-7-22(21)33)8-9-34(16)19-5-6-20(23(11-19)36-3)24-12-30-17(2)37-24/h4-7,10-12,15-16H,8-9,13-14H2,1-3H3/t16-/m0/s1 |
|---|
| InChIKey | OHOBSERAKPOKBC-INIZCTEOSA-N |
|---|
| XLogP | 4.76 |
|---|
| TPSA | 76.63 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 513.52 |
| LogP ≤ 5 | 4.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-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-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 70802913) is 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3cnc4cc(C(F)(F)F)ccc43)C[C@@H]2C)ccc1-c1cnc(C)o1.
What is the InChIKey of 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is OHOBSERAKPOKBC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H26F3N5O3/c1-16-13-32(25(35)14-33-15-31-21-10-18(26(27,28)29)4-7-22(21)33)8-9-34(16)19-5-6-20(23(11-19)36-3)24-12-30-17(2)37-24/h4-7,10-12,15-16H,8-9,13-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 513.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-3-methylpiperazin-1-yl]-2-[5-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 70802913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).