1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
Inhibitor information
- CovInDB Inhibitor
- CI006865
- Name
- 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
- Molecular Formula
- C13H7F6NO2
- Molecular Weight
- 323.0380978 g/mol
- Structure
-
- IUPAC Name
- 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
- InChI
- InChI=1S/C13H7F6NO2/c14-12(15,16)8-3-7(4-9(5-8)13(17,18)19)6-20-10(21)1-2-11(20)22/h1-5H,6H2
- InChI Key
- GADOIZRMOMPBJE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1C=CC(=O)N1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
323.0380978 g/mol
Computed by RDKit
- logP
-
3.07
Computed by ALOGPS
- logS
-
-4.15
Computed by ALOGPS
- Heavy Atom Count
-
22
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
2
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
Computed by RDKit
- Topological Polar Surface Area
-
37.38 Å2
Computed by RDKit
3D Structure
targets
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reactivity
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.