[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]4-(1-phenylpyrazol-3-yl)piperidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI004078
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]4-(1-phenylpyrazol-3-yl)piperidine-1-carboxylate
- Molecular Formula
- C18H17F6N3O2
- Molecular Weight
- 421.12 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]4-(1-phenylpyrazol-3-yl)piperidine-1-carboxylate
- InChI
- InChI=1S/C18H17F6N3O2/c19-17(20,21)15(18(22,23)24)29-16(28)26-9-6-12(7-10-26)14-8-11-27(25-14)13-4-2-1-3-5-13/h1-5,8,11-12,15H,6-7,9-10H2
- InChI Key
- JEZZQVWVDVULKU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(c2ccn(-c3ccccc3)n2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
421.12 g/mol
Computed by RDKit
- logP
-
4.86
Computed by ALOGPS
- logS
-
-4.73
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
47.36 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.