5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid

C26H14F4N2O3 — CID 118586366

IUPAC5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4cc5ccccc5o4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C26H14F4N2O3/c27-19-9-8-15(11-18(19)25(33)34)14-5-3-6-17(10-14)24-31-20(13-23(32-24)26(28,29)30)22-12-16-4-1-2-7-21(16)35-22/h1-13H,(H,33,34)
InChIKeyQVVKRKJZEWCXSN-UHFFFAOYSA-N
MW478.40 g/mol
LogP7.08
Rot. Bonds4

About 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid

5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (PubChem CID 118586366) has the molecular formula C26H14F4N2O3 and a molecular weight of 478.40 g/mol. Its IUPAC name is 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
PubChem CID118586366
Molecular FormulaC26H14F4N2O3
Molecular Weight478.40 g/mol
Exact Mass478.09
IUPAC Name5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4cc5ccccc5o4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C26H14F4N2O3/c27-19-9-8-15(11-18(19)25(33)34)14-5-3-6-17(10-14)24-31-20(13-23(32-24)26(28,29)30)22-12-16-4-1-2-7-21(16)35-22/h1-13H,(H,33,34)
InChIKeyQVVKRKJZEWCXSN-UHFFFAOYSA-N
XLogP7.08
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.40
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid (CID 118586366) is 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4cc5ccccc5o4)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
The InChIKey is QVVKRKJZEWCXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F4N2O3/c27-19-9-8-15(11-18(19)25(33)34)14-5-3-6-17(10-14)24-31-20(13-23(32-24)26(28,29)30)22-12-16-4-1-2-7-21(16)35-22/h1-13H,(H,33,34).
What are the key properties of 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid?
5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid has a molecular weight of 478.40 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(1-benzofuran-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118586366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).