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

C26H19F3N2O2 — CID 130288781

IUPAC2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(C)c(C(=O)O)c4)c3)n2)c1
InChIInChI=1S/C26H19F3N2O2/c1-15-5-3-7-19(11-15)22-14-23(26(27,28)29)31-24(30-22)20-8-4-6-17(12-20)18-10-9-16(2)21(13-18)25(32)33/h3-14H,1-2H3,(H,32,33)
InChIKeyNMMFNOXXSHSAAE-UHFFFAOYSA-N
MW448.44 g/mol
LogP6.81
Rot. Bonds4

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

2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 130288781) has the molecular formula C26H19F3N2O2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID130288781
Molecular FormulaC26H19F3N2O2
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(C)c(C(=O)O)c4)c3)n2)c1
InChIInChI=1S/C26H19F3N2O2/c1-15-5-3-7-19(11-15)22-14-23(26(27,28)29)31-24(30-22)20-8-4-6-17(12-20)18-10-9-16(2)21(13-18)25(32)33/h3-14H,1-2H3,(H,32,33)
InChIKeyNMMFNOXXSHSAAE-UHFFFAOYSA-N
XLogP6.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 130288781) is 2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is Cc1cccc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(C)c(C(=O)O)c4)c3)n2)c1.
What is the InChIKey of 2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is NMMFNOXXSHSAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2/c1-15-5-3-7-19(11-15)22-14-23(26(27,28)29)31-24(30-22)20-8-4-6-17(12-20)18-10-9-16(2)21(13-18)25(32)33/h3-14H,1-2H3,(H,32,33).
What are the key properties of 2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 448.44 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 130288781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).