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

C44H24F8N4O6 — CID 144977383

IUPAC3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1.O=C(O)c1ccc(F)c(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/2C22H12F4N2O3/c23-17-8-15(7-16(9-17)21(29)30)12-2-1-3-13(6-12)20-27-18(14-4-5-31-11-14)10-19(28-20)22(24,25)26;23-17-5-4-14(21(29)30)9-16(17)12-2-1-3-13(8-12)20-27-18(15-6-7-31-11-15)10-19(28-20)22(24,25)26/h2*1-11H,(H,29,30)
InChIKeyGZDULMJHCGXXOE-UHFFFAOYSA-N
MW856.68 g/mol
LogP11.85
Rot. Bonds8

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

3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 144977383) has the molecular formula C44H24F8N4O6 and a molecular weight of 856.68 g/mol. Its IUPAC name is 3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID144977383
Molecular FormulaC44H24F8N4O6
Molecular Weight856.68 g/mol
Exact Mass856.16
IUPAC Name3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1.O=C(O)c1ccc(F)c(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/2C22H12F4N2O3/c23-17-8-15(7-16(9-17)21(29)30)12-2-1-3-13(6-12)20-27-18(14-4-5-31-11-14)10-19(28-20)22(24,25)26;23-17-5-4-14(21(29)30)9-16(17)12-2-1-3-13(8-12)20-27-18(15-6-7-31-11-15)10-19(28-20)22(24,25)26/h2*1-11H,(H,29,30)
InChIKeyGZDULMJHCGXXOE-UHFFFAOYSA-N
XLogP11.85
TPSA152.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.68
LogP ≤ 511.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 118577211
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CID 118577224
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CID 118577362
US9969726, Example 88
CID 118577396
US9969726, Example 101
CID 118586366
US9969726, Example 114
CID 118586565
US9969726, Example 113
CID 118586573
US9969726, Example 115
CID 118586574
US10597367, Example 121
CID 118586629
US9969726, Example 89
CID 118586639
US9969726, Example 87
CID 118586642
US9969726, Example 133
CID 146047763

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 144977383) is 3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(F)cc(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1.O=C(O)c1ccc(F)c(-c2cccc(-c3nc(-c4ccoc4)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is GZDULMJHCGXXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H12F4N2O3/c23-17-8-15(7-16(9-17)21(29)30)12-2-1-3-13(6-12)20-27-18(14-4-5-31-11-14)10-19(28-20)22(24,25)26;23-17-5-4-14(21(29)30)9-16(17)12-2-1-3-13(8-12)20-27-18(15-6-7-31-11-15)10-19(28-20)22(24,25)26/h2*1-11H,(H,29,30).
What are the key properties of 3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 856.68 g/mol, XLogP of 11.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid;4-fluoro-3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 144977383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).