About [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 59312431) has the molecular formula C25H30ClF3N4O3S
and a molecular weight of 559.05 g/mol. Its IUPAC name is [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
|---|
| PubChem CID | 59312431 |
|---|
| Molecular Formula | C25H30ClF3N4O3S |
|---|
| Molecular Weight | 559.05 g/mol |
|---|
| Exact Mass | 558.17 |
|---|
| IUPAC Name | [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
|---|
| SMILES | CN(Cc1ccc(C(F)(F)F)cc1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1cccc(Cl)c1 |
|---|
| InChI | InChI=1S/C25H30ClF3N4O3S/c1-30(15-18-6-8-20(9-7-18)25(27,28)29)23-17-32(16-22(23)19-4-3-5-21(26)14-19)24(34)31-10-12-33(13-11-31)37(2,35)36/h3-9,14,22-23H,10-13,15-17H2,1-2H3/t22-,23+/m1/s1 |
|---|
| InChIKey | CQYMUOYRXHEPKG-PKTZIBPZSA-N |
|---|
| XLogP | 3.96 |
|---|
| TPSA | 64.17 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 559.05 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Analyze [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone 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 [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 59312431) is [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CN(Cc1ccc(C(F)(F)F)cc1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is CQYMUOYRXHEPKG-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H30ClF3N4O3S/c1-30(15-18-6-8-20(9-7-18)25(27,28)29)23-17-32(16-22(23)19-4-3-5-21(26)14-19)24(34)31-10-12-33(13-11-31)37(2,35)36/h3-9,14,22-23H,10-13,15-17H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 559.05 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(3-chlorophenyl)-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 59312431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).