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

C25H16F4N2O2 — CID 118586373

IUPAC2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccccc1-c1cc(C(F)(F)F)nc(-c2cccc(-c3ccc(F)c(C(=O)O)c3)c2)n1
InChIInChI=1S/C25H16F4N2O2/c1-14-5-2-3-8-18(14)21-13-22(25(27,28)29)31-23(30-21)17-7-4-6-15(11-17)16-9-10-20(26)19(12-16)24(32)33/h2-13H,1H3,(H,32,33)
InChIKeyBZZSJFKRGXJINX-UHFFFAOYSA-N
MW452.41 g/mol
LogP6.64
Rot. Bonds4

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

2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586373) has the molecular formula C25H16F4N2O2 and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586373
Molecular FormulaC25H16F4N2O2
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccccc1-c1cc(C(F)(F)F)nc(-c2cccc(-c3ccc(F)c(C(=O)O)c3)c2)n1
InChIInChI=1S/C25H16F4N2O2/c1-14-5-2-3-8-18(14)21-13-22(25(27,28)29)31-23(30-21)17-7-4-6-15(11-17)16-9-10-20(26)19(12-16)24(32)33/h2-13H,1H3,(H,32,33)
InChIKeyBZZSJFKRGXJINX-UHFFFAOYSA-N
XLogP6.64
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118586373) is 2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is Cc1ccccc1-c1cc(C(F)(F)F)nc(-c2cccc(-c3ccc(F)c(C(=O)O)c3)c2)n1.
What is the InChIKey of 2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is BZZSJFKRGXJINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O2/c1-14-5-2-3-8-18(14)21-13-22(25(27,28)29)31-23(30-21)17-7-4-6-15(11-17)16-9-10-20(26)19(12-16)24(32)33/h2-13H,1H3,(H,32,33).
What are the key properties of 2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 452.41 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[3-[4-(2-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).