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

C23H14F4N2O3 — CID 130288844

IUPAC2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(Cc3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C23H14F4N2O3/c24-17-7-6-15(11-16(17)22(30)31)14-4-1-3-13(9-14)10-21-28-18(19-5-2-8-32-19)12-20(29-21)23(25,26)27/h1-9,11-12H,10H2,(H,30,31)
InChIKeyWFIRHWPADNELBA-UHFFFAOYSA-N
MW442.37 g/mol
LogP5.85
Rot. Bonds5

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

2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid (PubChem CID 130288844) has the molecular formula C23H14F4N2O3 and a molecular weight of 442.37 g/mol. Its IUPAC name is 2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid
PubChem CID130288844
Molecular FormulaC23H14F4N2O3
Molecular Weight442.37 g/mol
Exact Mass442.09
IUPAC Name2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(Cc3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C23H14F4N2O3/c24-17-7-6-15(11-16(17)22(30)31)14-4-1-3-13(9-14)10-21-28-18(19-5-2-8-32-19)12-20(29-21)23(25,26)27/h1-9,11-12H,10H2,(H,30,31)
InChIKeyWFIRHWPADNELBA-UHFFFAOYSA-N
XLogP5.85
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.37
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid (CID 130288844) is 2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(Cc3nc(-c4ccco4)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid?
The InChIKey is WFIRHWPADNELBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N2O3/c24-17-7-6-15(11-16(17)22(30)31)14-4-1-3-13(9-14)10-21-28-18(19-5-2-8-32-19)12-20(29-21)23(25,26)27/h1-9,11-12H,10H2,(H,30,31).
What are the key properties of 2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid?
2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid has a molecular weight of 442.37 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 130288844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).