[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(2-methyl-5-phenyl-pyrazol-3-yl)methyl]piperazine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI004680
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(2-methyl-5-phenyl-pyrazol-3-yl)methyl]piperazine-1-carboxylate
- Molecular Formula
- C19H20F6N4O2
- Molecular Weight
- 450.15 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[(2-methyl-5-phenyl-pyrazol-3-yl)methyl]piperazine-1-carboxylate
- InChI
- InChI=1S/C19H20F6N4O2/c1-27-14(11-15(26-27)13-5-3-2-4-6-13)12-28-7-9-29(10-8-28)17(30)31-16(18(20,21)22)19(23,24)25/h2-6,11,16H,7-10,12H2,1H3
- InChI Key
- UKSCPSKCGCDTIX-UHFFFAOYSA-N
- Canonical SMILES
- Cn1nc(-c2ccccc2)cc1CN1CCN(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
-
450.15 g/mol
Computed by RDKit
- logP
-
4.73
Computed by ALOGPS
- logS
-
-4.73
Computed by ALOGPS
- Heavy Atom Count
-
31
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.