4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid

C21H11ClF3N3O3 — CID 122184171

IUPAC4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3cccnc23)cc1
InChIInChI=1S/C21H11ClF3N3O3/c22-14-4-1-3-13(21(23,24)25)15(14)17(29)19-27-16(18-26-9-2-10-28(18)19)11-5-7-12(8-6-11)20(30)31/h1-10H,(H,30,31)
InChIKeyQOLJEDPALOAFHA-UHFFFAOYSA-N
MW445.78 g/mol
LogP5.00
Rot. Bonds4

About 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid

4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid (PubChem CID 122184171) has the molecular formula C21H11ClF3N3O3 and a molecular weight of 445.78 g/mol. Its IUPAC name is 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid
PubChem CID122184171
Molecular FormulaC21H11ClF3N3O3
Molecular Weight445.78 g/mol
Exact Mass445.04
IUPAC Name4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3cccnc23)cc1
InChIInChI=1S/C21H11ClF3N3O3/c22-14-4-1-3-13(21(23,24)25)15(14)17(29)19-27-16(18-26-9-2-10-28(18)19)11-5-7-12(8-6-11)20(30)31/h1-10H,(H,30,31)
InChIKeyQOLJEDPALOAFHA-UHFFFAOYSA-N
XLogP5.00
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.78
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid?
The IUPAC name of 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid (CID 122184171) is 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid.
What is the SMILES notation for 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid?
The canonical SMILES for 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid is O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3cccnc23)cc1.
What is the InChIKey of 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid?
The InChIKey is QOLJEDPALOAFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3N3O3/c22-14-4-1-3-13(21(23,24)25)15(14)17(29)19-27-16(18-26-9-2-10-28(18)19)11-5-7-12(8-6-11)20(30)31/h1-10H,(H,30,31).
What are the key properties of 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid?
4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid has a molecular weight of 445.78 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-chloro-6-(trifluoromethyl)benzoyl]imidazo[1,5-a]pyrimidin-8-yl]benzoic acid is sourced from PubChem (CID 122184171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).