3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

C22H12F4N2O3 — CID 122529830

IUPAC3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3ccccc23)c(F)c1
InChIInChI=1S/C22H12F4N2O3/c23-16-11-12(21(30)31)8-9-14(16)18-17-7-3-4-10-28(17)20(27-18)19(29)13-5-1-2-6-15(13)22(24,25)26/h1-11H,(H,30,31)
InChIKeyKYLXFVCMWJMZJG-UHFFFAOYSA-N
MW428.34 g/mol
LogP5.09
Rot. Bonds4

About 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid

3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (PubChem CID 122529830) has the molecular formula C22H12F4N2O3 and a molecular weight of 428.34 g/mol. Its IUPAC name is 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
PubChem CID122529830
Molecular FormulaC22H12F4N2O3
Molecular Weight428.34 g/mol
Exact Mass428.08
IUPAC Name3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3ccccc23)c(F)c1
InChIInChI=1S/C22H12F4N2O3/c23-16-11-12(21(30)31)8-9-14(16)18-17-7-3-4-10-28(17)20(27-18)19(29)13-5-1-2-6-15(13)22(24,25)26/h1-11H,(H,30,31)
InChIKeyKYLXFVCMWJMZJG-UHFFFAOYSA-N
XLogP5.09
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.34
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid (CID 122529830) is 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is O=C(O)c1ccc(-c2nc(C(=O)c3ccccc3C(F)(F)F)n3ccccc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
The InChIKey is KYLXFVCMWJMZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N2O3/c23-16-11-12(21(30)31)8-9-14(16)18-17-7-3-4-10-28(17)20(27-18)19(29)13-5-1-2-6-15(13)22(24,25)26/h1-11H,(H,30,31).
What are the key properties of 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid?
3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid has a molecular weight of 428.34 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[2-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 122529830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).