About butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane
butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane (PubChem CID 145118393) has the molecular formula C30H43F3N4S
and a molecular weight of 548.76 g/mol. Its IUPAC name is butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane.
Molecular Properties
| Compound Name | butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane |
|---|
| PubChem CID | 145118393 |
|---|
| Molecular Formula | C30H43F3N4S |
|---|
| Molecular Weight | 548.76 g/mol |
|---|
| Exact Mass | 548.32 |
|---|
| IUPAC Name | butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane |
|---|
| SMILES | CC.CCCC.FC(F)(F)c1cccc(-c2ccc(SN3CCN=C3N3CCN(C4CCC4)CC3)cc2)c1 |
|---|
| InChI | InChI=1S/C24H27F3N4S.C4H10.C2H6/c25-24(26,27)20-4-1-3-19(17-20)18-7-9-22(10-8-18)32-31-12-11-28-23(31)30-15-13-29(14-16-30)21-5-2-6-21;1-3-4-2;1-2/h1,3-4,7-10,17,21H,2,5-6,11-16H2;3-4H2,1-2H3;1-2H3 |
|---|
| InChIKey | JEOYEYPLEQSAJE-UHFFFAOYSA-N |
|---|
| XLogP | 8.05 |
|---|
| TPSA | 22.08 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 548.76 |
| LogP ≤ 5 | 8.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane 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 butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane?
The IUPAC name of butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane (CID 145118393) is butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane.
What is the SMILES notation for butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane?
The canonical SMILES for butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane is CC.CCCC.FC(F)(F)c1cccc(-c2ccc(SN3CCN=C3N3CCN(C4CCC4)CC3)cc2)c1.
What is the InChIKey of butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane?
The InChIKey is JEOYEYPLEQSAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4S.C4H10.C2H6/c25-24(26,27)20-4-1-3-19(17-20)18-7-9-22(10-8-18)32-31-12-11-28-23(31)30-15-13-29(14-16-30)21-5-2-6-21;1-3-4-2;1-2/h1,3-4,7-10,17,21H,2,5-6,11-16H2;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane?
butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane has a molecular weight of 548.76 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-cyclobutyl-4-[1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfanyl-4,5-dihydroimidazol-2-yl]piperazine;ethane is sourced from PubChem (CID 145118393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).