3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

C22H13F3N2O3 — CID 118586574

IUPAC3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H13F3N2O3/c23-22(24,25)19-11-18(17-7-8-30-12-17)26-20(27-19)15-5-1-3-13(9-15)14-4-2-6-16(10-14)21(28)29/h1-12H,(H,28,29)
InChIKeyYJRRMHMRFVMDKM-UHFFFAOYSA-N
MW410.35 g/mol
LogP5.79
Rot. Bonds4

About 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586574) has the molecular formula C22H13F3N2O3 and a molecular weight of 410.35 g/mol. Its IUPAC name is 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586574
Molecular FormulaC22H13F3N2O3
Molecular Weight410.35 g/mol
Exact Mass410.09
IUPAC Name3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H13F3N2O3/c23-22(24,25)19-11-18(17-7-8-30-12-17)26-20(27-19)15-5-1-3-13(9-15)14-4-2-6-16(10-14)21(28)29/h1-12H,(H,28,29)
InChIKeyYJRRMHMRFVMDKM-UHFFFAOYSA-N
XLogP5.79
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid
CID 130288780
2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586364
2-(furan-3-yl)pyridine-4-carboxylic acid
CID 91623804
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;methane;4-(6-methyl-3-pyridinyl)-2-[3-[3-(2H-triazol-4-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine;2-methyl-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 157206494
4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(3-phenylphenyl)-6-(trifluoromethyl)pyrimidine
CID 151250350
2-chloro-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
CID 144977363
3-fluoro-5-[3-[5-(furan-3-yl)-1,2,4-thiadiazol-3-yl]phenyl]benzoic acid
CID 118577207
2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 130289090
3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid
CID 57468919
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid
CID 148740046
2-(2-phenyl-4-pyridinyl)-4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 141215419

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118586574) is 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is YJRRMHMRFVMDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O3/c23-22(24,25)19-11-18(17-7-8-30-12-17)26-20(27-19)15-5-1-3-13(9-15)14-4-2-6-16(10-14)21(28)29/h1-12H,(H,28,29).
What are the key properties of 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 410.35 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).