2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid

C20H16Cl2F3N3O3 — CID 168932836

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2cc(C(F)(F)F)nc2C)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2F3N3O3/c1-3-28-12(8-27-9-16(20(23,24)25)26-10(27)2)7-15(29)17(19(30)31)18(28)11-4-5-13(21)14(22)6-11/h4-7,9H,3,8H2,1-2H3,(H,30,31)
InChIKeyOAMGONWTASUFQJ-UHFFFAOYSA-N
MW474.27 g/mol
LogP5.11
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 168932836) has the molecular formula C20H16Cl2F3N3O3 and a molecular weight of 474.27 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid
PubChem CID168932836
Molecular FormulaC20H16Cl2F3N3O3
Molecular Weight474.27 g/mol
Exact Mass473.05
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cn2cc(C(F)(F)F)nc2C)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2F3N3O3/c1-3-28-12(8-27-9-16(20(23,24)25)26-10(27)2)7-15(29)17(19(30)31)18(28)11-4-5-13(21)14(22)6-11/h4-7,9H,3,8H2,1-2H3,(H,30,31)
InChIKeyOAMGONWTASUFQJ-UHFFFAOYSA-N
XLogP5.11
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.27
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid (CID 168932836) is 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid is CCn1c(Cn2cc(C(F)(F)F)nc2C)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is OAMGONWTASUFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O3/c1-3-28-12(8-27-9-16(20(23,24)25)26-10(27)2)7-15(29)17(19(30)31)18(28)11-4-5-13(21)14(22)6-11/h4-7,9H,3,8H2,1-2H3,(H,30,31).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 474.27 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethyl-6-[[2-methyl-4-(trifluoromethyl)imidazol-1-yl]methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 168932836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).