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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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).