[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(3-chloro-2-morpholino-phenyl)methyl]piperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI004686
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(3-chloro-2-morpholino-phenyl)methyl]piperazine-1-carboxylate
- Molecular Formula
- C19H22ClF6N3O3
- Molecular Weight
- 489.13 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(3-chloro-2-morpholino-phenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H22ClF6N3O3/c20-14-3-1-2-13(15(14)28-8-10-31-11-9-28)12-27-4-6-29(7-5-27)17(30)32-16(18(21,22)23)19(24,25)26/h1-3,16H,4-12H2
- InChI Key
- JLXNYQYXQCEKRB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Cl)c2N2CCOCC2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
489.13 g/mol
Computed by RDKit
- logP
-
4.8
Computed by ALOGPS
- logS
-
-3.87
Computed by ALOGPS
- Heavy Atom Count
-
32
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
45.25 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 |
|---|
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.