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

C25H16F4N2O2S — CID 118586686

IUPAC2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCSc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cc1
InChIInChI=1S/C25H16F4N2O2S/c1-34-18-8-5-14(6-9-18)21-13-22(25(27,28)29)31-23(30-21)17-4-2-3-15(11-17)16-7-10-20(26)19(12-16)24(32)33/h2-13H,1H3,(H,32,33)
InChIKeyYPAYNBOGAKBBLL-UHFFFAOYSA-N
MW484.47 g/mol
LogP7.06
Rot. Bonds5

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

2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586686) has the molecular formula C25H16F4N2O2S and a molecular weight of 484.47 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586686
Molecular FormulaC25H16F4N2O2S
Molecular Weight484.47 g/mol
Exact Mass484.09
IUPAC Name2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCSc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cc1
InChIInChI=1S/C25H16F4N2O2S/c1-34-18-8-5-14(6-9-18)21-13-22(25(27,28)29)31-23(30-21)17-4-2-3-15(11-17)16-7-10-20(26)19(12-16)24(32)33/h2-13H,1H3,(H,32,33)
InChIKeyYPAYNBOGAKBBLL-UHFFFAOYSA-N
XLogP7.06
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 57.06
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-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118586686) is 2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is CSc1ccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)cc1.
What is the InChIKey of 2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is YPAYNBOGAKBBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O2S/c1-34-18-8-5-14(6-9-18)21-13-22(25(27,28)29)31-23(30-21)17-4-2-3-15(11-17)16-7-10-20(26)19(12-16)24(32)33/h2-13H,1H3,(H,32,33).
What are the key properties of 2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 484.47 g/mol, XLogP of 7.06, 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-(4-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).