[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[bis(4-chloro-2-methyl-phenyl)methyl]piperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI004673
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[bis(4-chloro-2-methyl-phenyl)methyl]piperazine-1-carboxylate
- Molecular Formula
- C23H22Cl2F6N2O2
- Molecular Weight
- 542.1 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[bis(4-chloro-2-methyl-phenyl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C23H22Cl2F6N2O2/c1-13-11-15(24)3-5-17(13)19(18-6-4-16(25)12-14(18)2)32-7-9-33(10-8-32)21(34)35-20(22(26,27)28)23(29,30)31/h3-6,11-12,19-20H,7-10H2,1-2H3
- InChI Key
- VXALLNCTVBYACN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(Cl)ccc1C(c1ccc(Cl)cc1C)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
542.1 g/mol
Computed by RDKit
- logP
-
6.26
Computed by ALOGPS
- logS
-
-6.11
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
3
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
-
32.78 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.