2-chloro-N-[3-[6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008413
- Name
- 2-chloro-N-[3-[6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- Molecular Formula
- C20H16ClF3N4O2
- Molecular Weight
- 436.0913881 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[3-[6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxyphenyl]acetamide
- InChI
- InChI=1S/C20H16ClF3N4O2/c21-10-18(29)28-15-2-1-3-16(8-15)30-19-9-17(26-12-27-19)25-11-13-4-6-14(7-5-13)20(22,23)24/h1-9,12H,10-11H2,(H,28,29)(H,25,26,27)
- InChI Key
- LUHBWVAXTKHPEC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NCc3ccc(C(F)(F)F)cc3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
436.0913881 g/mol
Computed by RDKit
- logP
-
4.24
Computed by ALOGPS
- logS
-
-5.04
Computed by ALOGPS
- Heavy Atom Count
-
30
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
76.14 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
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.