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

C19H14Cl2F3N3O3 — CID 168932835

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCCn1c(Cn2cnc(C(F)(F)F)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2F3N3O3/c1-2-27-11(7-26-8-15(25-9-26)19(22,23)24)6-14(28)16(18(29)30)17(27)10-3-4-12(20)13(21)5-10/h3-6,8-9H,2,7H2,1H3,(H,29,30)
InChIKeyTYTCSABICVELDN-UHFFFAOYSA-N
MW460.24 g/mol
LogP4.80
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 168932835) has the molecular formula C19H14Cl2F3N3O3 and a molecular weight of 460.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID168932835
Molecular FormulaC19H14Cl2F3N3O3
Molecular Weight460.24 g/mol
Exact Mass459.04
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCCn1c(Cn2cnc(C(F)(F)F)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H14Cl2F3N3O3/c1-2-27-11(7-26-8-15(25-9-26)19(22,23)24)6-14(28)16(18(29)30)17(27)10-3-4-12(20)13(21)5-10/h3-6,8-9H,2,7H2,1H3,(H,29,30)
InChIKeyTYTCSABICVELDN-UHFFFAOYSA-N
XLogP4.80
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.24
LogP ≤ 54.80
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-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid (CID 168932835) is 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid is CCn1c(Cn2cnc(C(F)(F)F)c2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is TYTCSABICVELDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O3/c1-2-27-11(7-26-8-15(25-9-26)19(22,23)24)6-14(28)16(18(29)30)17(27)10-3-4-12(20)13(21)5-10/h3-6,8-9H,2,7H2,1H3,(H,29,30).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 460.24 g/mol, XLogP of 4.80, 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-4-oxo-6-[[4-(trifluoromethyl)imidazol-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168932835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).