About 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone
1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 130343091) has the molecular formula C26H26F3N3O3S
and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone |
|---|
| PubChem CID | 130343091 |
|---|
| Molecular Formula | C26H26F3N3O3S |
|---|
| Molecular Weight | 517.57 g/mol |
|---|
| Exact Mass | 517.16 |
|---|
| IUPAC Name | 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone |
|---|
| SMILES | CC(=O)N1CCCC1Cc1cc(Nc2ccc(C(F)(F)F)cn2)ccc1Oc1ccc(S(C)=O)cc1 |
|---|
| InChI | InChI=1S/C26H26F3N3O3S/c1-17(33)32-13-3-4-21(32)15-18-14-20(31-25-12-5-19(16-30-25)26(27,28)29)6-11-24(18)35-22-7-9-23(10-8-22)36(2)34/h5-12,14,16,21H,3-4,13,15H2,1-2H3,(H,30,31) |
|---|
| InChIKey | LGAGNEZHXRUEOU-UHFFFAOYSA-N |
|---|
| XLogP | 5.93 |
|---|
| TPSA | 71.53 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 517.57 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-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-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone (CID 130343091) is 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1Cc1cc(Nc2ccc(C(F)(F)F)cn2)ccc1Oc1ccc(S(C)=O)cc1.
What is the InChIKey of 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is LGAGNEZHXRUEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c1-17(33)32-13-3-4-21(32)15-18-14-20(31-25-12-5-19(16-30-25)26(27,28)29)6-11-24(18)35-22-7-9-23(10-8-22)36(2)34/h5-12,14,16,21H,3-4,13,15H2,1-2H3,(H,30,31).
What are the key properties of 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone?
1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 517.57 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(4-methylsulfinylphenoxy)-5-[[5-(trifluoromethyl)-2-pyridinyl]amino]phenyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 130343091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).