4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid

C18H11F3N2O3 — CID 11624671

IUPAC4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)26-14-7-5-12(6-8-14)16-22-10-9-15(23-16)11-1-3-13(4-2-11)17(24)25/h1-10H,(H,24,25)
InChIKeyYFDOZAVFZKXEHT-UHFFFAOYSA-N
MW360.29 g/mol
LogP4.41
Rot. Bonds4

About 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid

4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid (PubChem CID 11624671) has the molecular formula C18H11F3N2O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid
PubChem CID11624671
Molecular FormulaC18H11F3N2O3
Molecular Weight360.29 g/mol
Exact Mass360.07
IUPAC Name4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C18H11F3N2O3/c19-18(20,21)26-14-7-5-12(6-8-14)16-22-10-9-15(23-16)11-1-3-13(4-2-11)17(24)25/h1-10H,(H,24,25)
InChIKeyYFDOZAVFZKXEHT-UHFFFAOYSA-N
XLogP4.41
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid (CID 11624671) is 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2ccnc(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
The InChIKey is YFDOZAVFZKXEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N2O3/c19-18(20,21)26-14-7-5-12(6-8-14)16-22-10-9-15(23-16)11-1-3-13(4-2-11)17(24)25/h1-10H,(H,24,25).
What are the key properties of 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid?
4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid has a molecular weight of 360.29 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 11624671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).