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

C24H14F4N2O2 — CID 118586361

IUPAC3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C24H14F4N2O2/c25-19-11-17(10-18(12-19)23(31)32)15-7-4-8-16(9-15)22-29-20(14-5-2-1-3-6-14)13-21(30-22)24(26,27)28/h1-13H,(H,31,32)
InChIKeySFTXVEDXXZUUPR-UHFFFAOYSA-N
MW438.38 g/mol
LogP6.33
Rot. Bonds4

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

3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586361) has the molecular formula C24H14F4N2O2 and a molecular weight of 438.38 g/mol. Its IUPAC name is 3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586361
Molecular FormulaC24H14F4N2O2
Molecular Weight438.38 g/mol
Exact Mass438.10
IUPAC Name3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2cccc(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C24H14F4N2O2/c25-19-11-17(10-18(12-19)23(31)32)15-7-4-8-16(9-15)22-29-20(14-5-2-1-3-6-14)13-21(30-22)24(26,27)28/h1-13H,(H,31,32)
InChIKeySFTXVEDXXZUUPR-UHFFFAOYSA-N
XLogP6.33
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118586361) is 3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(F)cc(-c2cccc(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of 3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is SFTXVEDXXZUUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N2O2/c25-19-11-17(10-18(12-19)23(31)32)15-7-4-8-16(9-15)22-29-20(14-5-2-1-3-6-14)13-21(30-22)24(26,27)28/h1-13H,(H,31,32).
What are the key properties of 3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 438.38 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).