2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-(trifluoromethyl)benzamide
Inhibitor information
- CovInDB Inhibitor
- CI008086
- Name
- 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-(trifluoromethyl)benzamide
- Molecular Formula
- C23H16ClF3N2O2
- Molecular Weight
- 444.0852401 g/mol
- Structure
-
- IUPAC Name
- 2-chloro-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-5-(trifluoromethyl)benzamide
- InChI
- InChI=1S/C23H16ClF3N2O2/c1-2-13-3-5-14(6-4-13)22-29-19-12-16(8-10-20(19)31-22)28-21(30)17-11-15(23(25,26)27)7-9-18(17)24/h3-12H,2H2,1H3,(H,28,30)
- InChI Key
- HXPHKLYYLDGHDG-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(-c2nc3cc(NC(=O)c4cc(C(F)(F)F)ccc4Cl)ccc3o2)cc1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
444.0852401 g/mol
Computed by RDKit
- logP
-
6.07
Computed by ALOGPS
- logS
-
-4.94
Computed by ALOGPS
- Heavy Atom Count
-
31
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
55.13 Å2
Computed by RDKit
3D Structure
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
Similar Natural compounds
No similar natural compounds found for this inhibitor.