3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one

C20H14Cl2F3NO2 — CID 50942850

IUPAC3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one
SMILESO=c1ccn(Cc2cccc(C(F)(F)F)c2)cc1C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H14Cl2F3NO2/c21-16-6-2-5-14(18(16)22)19(28)15-11-26(8-7-17(15)27)10-12-3-1-4-13(9-12)20(23,24)25/h1-9,11,19,28H,10H2
InChIKeyQTVHEXXYWLGRBY-UHFFFAOYSA-N
MW428.24 g/mol
LogP5.30
Rot. Bonds4

About 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one

3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one (PubChem CID 50942850) has the molecular formula C20H14Cl2F3NO2 and a molecular weight of 428.24 g/mol. Its IUPAC name is 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one.

Molecular Properties

Compound Name3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one
PubChem CID50942850
Molecular FormulaC20H14Cl2F3NO2
Molecular Weight428.24 g/mol
Exact Mass427.04
IUPAC Name3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one
SMILESO=c1ccn(Cc2cccc(C(F)(F)F)c2)cc1C(O)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H14Cl2F3NO2/c21-16-6-2-5-14(18(16)22)19(28)15-11-26(8-7-17(15)27)10-12-3-1-4-13(9-12)20(23,24)25/h1-9,11,19,28H,10H2
InChIKeyQTVHEXXYWLGRBY-UHFFFAOYSA-N
XLogP5.30
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.24
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one?
The IUPAC name of 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one (CID 50942850) is 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one.
What is the SMILES notation for 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one?
The canonical SMILES for 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one is O=c1ccn(Cc2cccc(C(F)(F)F)c2)cc1C(O)c1cccc(Cl)c1Cl.
What is the InChIKey of 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one?
The InChIKey is QTVHEXXYWLGRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3NO2/c21-16-6-2-5-14(18(16)22)19(28)15-11-26(8-7-17(15)27)10-12-3-1-4-13(9-12)20(23,24)25/h1-9,11,19,28H,10H2.
What are the key properties of 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one?
3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one has a molecular weight of 428.24 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dichlorophenyl)-hydroxymethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyridin-4-one is sourced from PubChem (CID 50942850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).