[4-(trifluoromethyl)phenyl]4-benzhydrylpiperazine-1-carbodithioate
Inhibitor information
- CovInDB Inhibitor
- CI003217
- Name
- [4-(trifluoromethyl)phenyl]4-benzhydrylpiperazine-1-carbodithioate
- Molecular Formula
- C25H23F3N2S2
- Molecular Weight
- 472.13 g/mol
- Structure
-
- IUPAC Name
- [4-(trifluoromethyl)phenyl]4-benzhydrylpiperazine-1-carbodithioate
- InChI
- InChI=1S/C25H23F3N2S2/c26-25(27,28)21-11-13-22(14-12-21)32-24(31)30-17-15-29(16-18-30)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2
- InChI Key
- HSJIEJYQZMVGMN-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)(F)c1ccc(SC(=S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
472.13 g/mol
Computed by RDKit
- logP
-
5.82
Computed by ALOGPS
- logS
-
-6.21
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
6.48 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.