About ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide
ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide (PubChem CID 142086304) has the molecular formula C25H21F6N3O3S
and a molecular weight of 557.52 g/mol. Its IUPAC name is ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide.
Molecular Properties
| Compound Name | ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide |
|---|
| PubChem CID | 142086304 |
|---|
| Molecular Formula | C25H21F6N3O3S |
|---|
| Molecular Weight | 557.52 g/mol |
|---|
| Exact Mass | 557.12 |
|---|
| IUPAC Name | ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide |
|---|
| SMILES | CC.CCc1[nH]nc2ccc(Oc3c(C(F)(F)F)cc(NC(=O)C(=O)c4cccs4)cc3C(F)(F)F)cc12 |
|---|
| InChI | InChI=1S/C23H15F6N3O3S.C2H6/c1-2-16-13-10-12(5-6-17(13)32-31-16)35-20-14(22(24,25)26)8-11(9-15(20)23(27,28)29)30-21(34)19(33)18-4-3-7-36-18;1-2/h3-10H,2H2,1H3,(H,30,34)(H,31,32);1-2H3 |
|---|
| InChIKey | SPSDVWSTPINCBD-UHFFFAOYSA-N |
|---|
| XLogP | 7.86 |
|---|
| TPSA | 84.08 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 557.52 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
|---|
Analyze ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide 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 ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide?
The IUPAC name of ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide (CID 142086304) is ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide.
What is the SMILES notation for ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide?
The canonical SMILES for ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide is CC.CCc1[nH]nc2ccc(Oc3c(C(F)(F)F)cc(NC(=O)C(=O)c4cccs4)cc3C(F)(F)F)cc12.
What is the InChIKey of ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide?
The InChIKey is SPSDVWSTPINCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3O3S.C2H6/c1-2-16-13-10-12(5-6-17(13)32-31-16)35-20-14(22(24,25)26)8-11(9-15(20)23(27,28)29)30-21(34)19(33)18-4-3-7-36-18;1-2/h3-10H,2H2,1H3,(H,30,34)(H,31,32);1-2H3.
What are the key properties of ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide?
ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide has a molecular weight of 557.52 g/mol, XLogP of 7.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[4-[(3-ethyl-2H-indazol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenyl]-2-oxo-2-thiophen-2-ylacetamide is sourced from PubChem (CID 142086304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).