About 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate
2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 68790346) has the molecular formula C28H32Cl2FN3O2S
and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate |
|---|
| PubChem CID | 68790346 |
|---|
| Molecular Formula | C28H32Cl2FN3O2S |
|---|
| Molecular Weight | 564.55 g/mol |
|---|
| Exact Mass | 563.16 |
|---|
| IUPAC Name | 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate |
|---|
| SMILES | CC(C)COC(=O)N1CCC(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)C1 |
|---|
| InChI | InChI=1S/C28H32Cl2FN3O2S/c1-18(2)16-36-27(35)33-12-11-19(15-33)17-37-26-32-14-25(34(26)22-8-6-21(31)7-9-22)28(3,4)20-5-10-23(29)24(30)13-20/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3 |
|---|
| InChIKey | ZKJYCNCJTMLZMQ-UHFFFAOYSA-N |
|---|
| XLogP | 7.85 |
|---|
| TPSA | 47.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 564.55 |
| LogP ≤ 5 | 7.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate 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 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate (CID 68790346) is 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate is CC(C)COC(=O)N1CCC(CSc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)C1.
What is the InChIKey of 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is ZKJYCNCJTMLZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN3O2S/c1-18(2)16-36-27(35)33-12-11-19(15-33)17-37-26-32-14-25(34(26)22-8-6-21(31)7-9-22)28(3,4)20-5-10-23(29)24(30)13-20/h5-10,13-14,18-19H,11-12,15-17H2,1-4H3.
What are the key properties of 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate?
2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 564.55 g/mol, XLogP of 7.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68790346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).