About 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone
1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 56673861) has the molecular formula C36H29F3N4O3S
and a molecular weight of 654.71 g/mol. Its IUPAC name is 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone |
|---|
| PubChem CID | 56673861 |
|---|
| Molecular Formula | C36H29F3N4O3S |
|---|
| Molecular Weight | 654.71 g/mol |
|---|
| Exact Mass | 654.19 |
|---|
| IUPAC Name | 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone |
|---|
| SMILES | CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1 |
|---|
| InChI | InChI=1S/C36H29F3N4O3S/c1-24(44)25-8-15-31(16-9-25)47(45,46)42-20-18-41(19-21-42)29-11-13-30(14-12-29)43-34(23-35(40-43)36(37,38)39)28-10-17-33-27(22-28)7-6-26-4-2-3-5-32(26)33/h2-17,22-23H,18-21H2,1H3 |
|---|
| InChIKey | YKZXMMNAFPCGGM-UHFFFAOYSA-N |
|---|
| XLogP | 7.58 |
|---|
| TPSA | 75.51 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 47 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 654.71 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Analyze 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]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-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 56673861) is 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccc(-n4nc(C(F)(F)F)cc4-c4ccc5c(ccc6ccccc65)c4)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is YKZXMMNAFPCGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F3N4O3S/c1-24(44)25-8-15-31(16-9-25)47(45,46)42-20-18-41(19-21-42)29-11-13-30(14-12-29)43-34(23-35(40-43)36(37,38)39)28-10-17-33-27(22-28)7-6-26-4-2-3-5-32(26)33/h2-17,22-23H,18-21H2,1H3.
What are the key properties of 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 654.71 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 56673861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).