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

C25H16F4N2O2 — CID 118586364

IUPAC2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)c1
InChIInChI=1S/C25H16F4N2O2/c1-14-4-2-6-17(10-14)21-13-22(25(27,28)29)31-23(30-21)18-7-3-5-15(11-18)16-8-9-20(26)19(12-16)24(32)33/h2-13H,1H3,(H,32,33)
InChIKeyFMNBZPVORNAZOJ-UHFFFAOYSA-N
MW452.41 g/mol
LogP6.64
Rot. Bonds4

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

2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 118586364) has the molecular formula C25H16F4N2O2 and a molecular weight of 452.41 g/mol. Its IUPAC name is 2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID118586364
Molecular FormulaC25H16F4N2O2
Molecular Weight452.41 g/mol
Exact Mass452.11
IUPAC Name2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)c1
InChIInChI=1S/C25H16F4N2O2/c1-14-4-2-6-17(10-14)21-13-22(25(27,28)29)31-23(30-21)18-7-3-5-15(11-18)16-8-9-20(26)19(12-16)24(32)33/h2-13H,1H3,(H,32,33)
InChIKeyFMNBZPVORNAZOJ-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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Related Compounds

2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 130289090
2-chloro-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
CID 144977363
3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid
CID 130288780
2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 130289073
4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 91926916
4-[3-fluoro-4-(trifluoromethyl)phenyl]-2-(3-phenylphenyl)-6-(trifluoromethyl)pyrimidine
CID 151250350
3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586574
3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid
CID 57468919
4-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 100981573
4-(3-methylphenyl)-2-phenyl-6-(trifluoromethyl)pyridine
CID 155775338
ethane;2-fluoro-5-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid
CID 144977351
2-[3-(3-methylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 121315996

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 118586364) is 2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is Cc1cccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(F)c(C(=O)O)c4)c3)n2)c1.
What is the InChIKey of 2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is FMNBZPVORNAZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N2O2/c1-14-4-2-6-17(10-14)21-13-22(25(27,28)29)31-23(30-21)18-7-3-5-15(11-18)16-8-9-20(26)19(12-16)24(32)33/h2-13H,1H3,(H,32,33).
What are the key properties of 2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-fluoro-5-[3-[4-(3-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-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 118586364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).