3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid

C23H15F3N2O3 — CID 130288780

IUPAC3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cccc(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C23H15F3N2O3/c1-13-8-16(11-17(9-13)22(29)30)14-4-2-5-15(10-14)21-27-18(19-6-3-7-31-19)12-20(28-21)23(24,25)26/h2-12H,1H3,(H,29,30)
InChIKeyHXHKJKUHXXWLRP-UHFFFAOYSA-N
MW424.38 g/mol
LogP6.10
Rot. Bonds4

About 3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid

3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid (PubChem CID 130288780) has the molecular formula C23H15F3N2O3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid
PubChem CID130288780
Molecular FormulaC23H15F3N2O3
Molecular Weight424.38 g/mol
Exact Mass424.10
IUPAC Name3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)cc(-c2cccc(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C23H15F3N2O3/c1-13-8-16(11-17(9-13)22(29)30)14-4-2-5-15(10-14)21-27-18(19-6-3-7-31-19)12-20(28-21)23(24,25)26/h2-12H,1H3,(H,29,30)
InChIKeyHXHKJKUHXXWLRP-UHFFFAOYSA-N
XLogP6.10
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.38
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586364
3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586574
2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 130289090
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
4-(furan-2-yl)-2-[4-methyl-3,5-bis(3-methylphenyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidine
CID 19586286
3-[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 11414183
3-[4-(furan-2-yl)phenyl]benzoic acid
CID 168527049
4-[3-(3,5-dimethylphenyl)phenyl]-2-[3-[3-(3,5-dimethylphenyl)phenyl]phenyl]-6-phenylpyrimidine
CID 59552862
3-(furan-2-yl)-5-(trifluoromethyl)benzamide
CID 168527470
4-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 100981573
(3R)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-5-methyl-3-(trifluoromethyl)-4H-pyrazol-3-ol
CID 40600389
2-chloro-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
CID 144977363

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid?
The IUPAC name of 3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid (CID 130288780) is 3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid?
The canonical SMILES for 3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(-c2cccc(-c3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid?
The InChIKey is HXHKJKUHXXWLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O3/c1-13-8-16(11-17(9-13)22(29)30)14-4-2-5-15(10-14)21-27-18(19-6-3-7-31-19)12-20(28-21)23(24,25)26/h2-12H,1H3,(H,29,30).
What are the key properties of 3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid?
3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid has a molecular weight of 424.38 g/mol, XLogP of 6.10, 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-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid is sourced from PubChem (CID 130288780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).