2-Propenamide, N-[4-(trifluoromethyl)phenyl]-
Inhibitor information
- CovInDB Inhibitor
- CI000645
- Name
- 2-Propenamide, N-[4-(trifluoromethyl)phenyl]-
- Molecular Formula
- C10H8F3NO
- Molecular Weight
- 215.17 g/mol
- Structure
-
- IUPAC Name
- N-[4-(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C10H8F3NO/c1-2-9(15)14-8-5-3-7(4-6-8)10(11,12)13/h2-6H,1H2,(H,14,15)
- InChI Key
- ZPVTVYQBEBQWPK-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(C(F)(F)F)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
215.17 g/mol
Computed by RDKit
- logP
-
2.47
Computed by ALOGPS
- logS
-
-3.71
Computed by ALOGPS
- Heavy Atom Count
-
15
Computed by RDKit
- Ring Count
-
1
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
1
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
29.1 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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