[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[3-(2-chlorophenyl)-1-methyl-pyrazol-4-yl]methyl]piperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI004678
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[3-(2-chlorophenyl)-1-methyl-pyrazol-4-yl]methyl]piperazine-1-carboxylate
- Molecular Formula
- C19H19ClF6N4O2
- Molecular Weight
- 484.11 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[3-(2-chlorophenyl)-1-methyl-pyrazol-4-yl]methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H19ClF6N4O2/c1-28-10-12(15(27-28)13-4-2-3-5-14(13)20)11-29-6-8-30(9-7-29)17(31)32-16(18(21,22)23)19(24,25)26/h2-5,10,16H,6-9,11H2,1H3
- InChI Key
- PMAILBLZPCFEEJ-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(-c2ccccc2Cl)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
484.11 g/mol
Computed by RDKit
- logP
-
5.26
Computed by ALOGPS
- logS
-
-4.9
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
-
50.6 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.