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

C22H12F4N2O2S — CID 118577307

IUPAC2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccsc4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C22H12F4N2O2S/c23-17-5-4-13(9-16(17)21(29)30)12-2-1-3-14(8-12)20-27-18(15-6-7-31-11-15)10-19(28-20)22(24,25)26/h1-11H,(H,29,30)
InChIKeyQTHRUMGVULASJU-UHFFFAOYSA-N
MW444.41 g/mol
LogP6.40
Rot. Bonds4

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

2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118577307) has the molecular formula C22H12F4N2O2S and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118577307
Molecular FormulaC22H12F4N2O2S
Molecular Weight444.41 g/mol
Exact Mass444.06
IUPAC Name2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3nc(-c4ccsc4)cc(C(F)(F)F)n3)c2)ccc1F
InChIInChI=1S/C22H12F4N2O2S/c23-17-5-4-13(9-16(17)21(29)30)12-2-1-3-14(8-12)20-27-18(15-6-7-31-11-15)10-19(28-20)22(24,25)26/h1-11H,(H,29,30)
InChIKeyQTHRUMGVULASJU-UHFFFAOYSA-N
XLogP6.40
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
4-(5-Allyl-6-methyl-2-(thiophen-3-yl)pyrimidin-4-ylamino)benzoic acid
CID 15950810
4-(5-Allyl-6-methyl-2-(thiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585042
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
US9969726, Example 109
CID 118577167
US9969726, Example 107
CID 118577244
US9969726, Example 112
CID 118577275
US9969726, Example 80
CID 118577330
US9969726, Example 86
CID 118577435
US9969726, Example 104
CID 118586361
US9969726, Example 102
CID 118586363
US9969726, Example 92
CID 118586364

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118577307) is 2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(-c3nc(-c4ccsc4)cc(C(F)(F)F)n3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is QTHRUMGVULASJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N2O2S/c23-17-5-4-13(9-16(17)21(29)30)12-2-1-3-14(8-12)20-27-18(15-6-7-31-11-15)10-19(28-20)22(24,25)26/h1-11H,(H,29,30).
What are the key properties of 2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 444.41 g/mol, XLogP of 6.40, 4 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-thiophen-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118577307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).