N-[3-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
Inhibitor information
- CovInDB Inhibitor
- CI008409
- Name
- N-[3-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
- Molecular Formula
- C21H15ClF6N4O2
- Molecular Weight
- 504.0787727 g/mol
- Structure
-
- IUPAC Name
- N-[3-[6-[[3,5-bis(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]oxyphenyl]-2-chloro-acetamide
- InChI
- InChI=1S/C21H15ClF6N4O2/c22-9-18(33)32-15-2-1-3-16(7-15)34-19-8-17(30-11-31-19)29-10-12-4-13(20(23,24)25)6-14(5-12)21(26,27)28/h1-8,11H,9-10H2,(H,32,33)(H,29,30,31)
- InChI Key
- SYFIOVQEHUOPSD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)Nc1cccc(Oc2cc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)ncn2)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
504.0787727 g/mol
Computed by RDKit
- logP
-
4.87
Computed by ALOGPS
- logS
-
-4.94
Computed by ALOGPS
- Heavy Atom Count
-
34
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.