2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid

C17H12F3N3O2 — CID 90406689

IUPAC2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)13-3-1-2-11(6-13)8-23-9-15(22-10-23)14-7-12(16(24)25)4-5-21-14/h1-7,9-10H,8H2,(H,24,25)
InChIKeyJQYLYLCPLZVGGQ-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.71
Rot. Bonds4

About 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90406689) has the molecular formula C17H12F3N3O2 and a molecular weight of 347.30 g/mol. Its IUPAC name is 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90406689
Molecular FormulaC17H12F3N3O2
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC Name2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1
InChIInChI=1S/C17H12F3N3O2/c18-17(19,20)13-3-1-2-11(6-13)8-23-9-15(22-10-23)14-7-12(16(24)25)4-5-21-14/h1-7,9-10H,8H2,(H,24,25)
InChIKeyJQYLYLCPLZVGGQ-UHFFFAOYSA-N
XLogP3.71
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90406689) is 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2cn(Cc3cccc(C(F)(F)F)c3)cn2)c1.
What is the InChIKey of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is JQYLYLCPLZVGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2/c18-17(19,20)13-3-1-2-11(6-13)8-23-9-15(22-10-23)14-7-12(16(24)25)4-5-21-14/h1-7,9-10H,8H2,(H,24,25).
What are the key properties of 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 347.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90406689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).