2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

C17H11ClF3N3O2 — CID 90407280

IUPAC2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N3O2/c1-24-8-23-14(13-7-10(16(25)26)4-5-22-13)15(24)9-2-3-12(18)11(6-9)17(19,20)21/h2-8H,1H3,(H,25,26)
InChIKeyJBWWGJIWGUVEJH-UHFFFAOYSA-N
MW381.74 g/mol
LogP4.52
Rot. Bonds3

About 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid

2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407280) has the molecular formula C17H11ClF3N3O2 and a molecular weight of 381.74 g/mol. Its IUPAC name is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407280
Molecular FormulaC17H11ClF3N3O2
Molecular Weight381.74 g/mol
Exact Mass381.05
IUPAC Name2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid
SMILESCn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF3N3O2/c1-24-8-23-14(13-7-10(16(25)26)4-5-22-13)15(24)9-2-3-12(18)11(6-9)17(19,20)21/h2-8H,1H3,(H,25,26)
InChIKeyJBWWGJIWGUVEJH-UHFFFAOYSA-N
XLogP4.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.74
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid (CID 90407280) is 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is Cn1cnc(-c2cc(C(=O)O)ccn2)c1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is JBWWGJIWGUVEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2/c1-24-8-23-14(13-7-10(16(25)26)4-5-22-13)15(24)9-2-3-12(18)11(6-9)17(19,20)21/h2-8H,1H3,(H,25,26).
What are the key properties of 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid?
2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 381.74 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-3-(trifluoromethyl)phenyl]-1-methylimidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).