About 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112583) has the molecular formula C25H25F3N4O3S
and a molecular weight of 518.56 g/mol. Its IUPAC name is 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide |
|---|
| PubChem CID | 118112583 |
|---|
| Molecular Formula | C25H25F3N4O3S |
|---|
| Molecular Weight | 518.56 g/mol |
|---|
| Exact Mass | 518.16 |
|---|
| IUPAC Name | 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide |
|---|
| SMILES | COc1ncccc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1 |
|---|
| InChI | InChI=1S/C25H25F3N4O3S/c1-35-23-19(6-4-10-29-23)24(34)32-13-11-31(12-14-32)16-18-8-9-21(36-18)22(33)30-15-17-5-2-3-7-20(17)25(26,27)28/h2-10H,11-16H2,1H3,(H,30,33) |
|---|
| InChIKey | MYDISAXZEXXDHN-UHFFFAOYSA-N |
|---|
| XLogP | 4.06 |
|---|
| TPSA | 74.77 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 518.56 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide 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 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112583) is 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is COc1ncccc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is MYDISAXZEXXDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3S/c1-35-23-19(6-4-10-29-23)24(34)32-13-11-31(12-14-32)16-18-8-9-21(36-18)22(33)30-15-17-5-2-3-7-20(17)25(26,27)28/h2-10H,11-16H2,1H3,(H,30,33).
What are the key properties of 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 518.56 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-methoxypyridine-3-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).