(E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI006866
- Name
- (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
- Molecular Formula
- C11H7F6NO
- Molecular Weight
- 283.0431832 g/mol
- Structure
-
- IUPAC Name
- (E)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enamide
- InChI
- InChI=1S/C11H7F6NO/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h1-5H,(H2,18,19)/b2-1+
- InChI Key
- FINFDVANTVWILU-OWOJBTEDSA-N
- Canonical SMILES
- NC(=O)/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
283.0431832 g/mol
Computed by RDKit
- logP
-
3.09
Computed by ALOGPS
- logS
-
-3.98
Computed by ALOGPS
- Heavy Atom Count
-
19
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
-
43.09 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
reactivity
| Activity Type | Relation | Value | Unit | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.