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

C18H13Cl2F3N4O3 — CID 168932885

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCCn1c(Cn2cc(C(F)(F)F)nn2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2F3N4O3/c1-2-27-10(7-26-8-14(24-25-26)18(21,22)23)6-13(28)15(17(29)30)16(27)9-3-4-11(19)12(20)5-9/h3-6,8H,2,7H2,1H3,(H,29,30)
InChIKeyYGBXELKXOFOVSL-UHFFFAOYSA-N
MW461.23 g/mol
LogP4.20
Rot. Bonds5

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

2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 168932885) has the molecular formula C18H13Cl2F3N4O3 and a molecular weight of 461.23 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid
PubChem CID168932885
Molecular FormulaC18H13Cl2F3N4O3
Molecular Weight461.23 g/mol
Exact Mass460.03
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid
SMILESCCn1c(Cn2cc(C(F)(F)F)nn2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H13Cl2F3N4O3/c1-2-27-10(7-26-8-14(24-25-26)18(21,22)23)6-13(28)15(17(29)30)16(27)9-3-4-11(19)12(20)5-9/h3-6,8H,2,7H2,1H3,(H,29,30)
InChIKeyYGBXELKXOFOVSL-UHFFFAOYSA-N
XLogP4.20
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid (CID 168932885) is 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid is CCn1c(Cn2cc(C(F)(F)F)nn2)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)triazol-1-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is YGBXELKXOFOVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O3/c1-2-27-10(7-26-8-14(24-25-26)18(21,22)23)6-13(28)15(17(29)30)16(27)9-3-4-11(19)12(20)5-9/h3-6,8H,2,7H2,1H3,(H,29,30).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 461.23 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethyl-4-oxo-6-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 168932885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).