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

C25H17F3N2O2 — CID 130289068

IUPAC2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C25H17F3N2O2/c1-15-10-11-18(13-20(15)24(31)32)17-8-5-9-19(12-17)23-29-21(16-6-3-2-4-7-16)14-22(30-23)25(26,27)28/h2-14H,1H3,(H,31,32)
InChIKeyIDIMHKNRHUILMY-UHFFFAOYSA-N
MW434.42 g/mol
LogP6.50
Rot. Bonds4

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

2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 130289068) has the molecular formula C25H17F3N2O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID130289068
Molecular FormulaC25H17F3N2O2
Molecular Weight434.42 g/mol
Exact Mass434.12
IUPAC Name2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C25H17F3N2O2/c1-15-10-11-18(13-20(15)24(31)32)17-8-5-9-19(12-17)23-29-21(16-6-3-2-4-7-16)14-22(30-23)25(26,27)28/h2-14H,1H3,(H,31,32)
InChIKeyIDIMHKNRHUILMY-UHFFFAOYSA-N
XLogP6.50
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 56.50
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-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 130289068) is 2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is Cc1ccc(-c2cccc(-c3nc(-c4ccccc4)cc(C(F)(F)F)n3)c2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is IDIMHKNRHUILMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O2/c1-15-10-11-18(13-20(15)24(31)32)17-8-5-9-19(12-17)23-29-21(16-6-3-2-4-7-16)14-22(30-23)25(26,27)28/h2-14H,1H3,(H,31,32).
What are the key properties of 2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-methyl-5-[3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 434.42 g/mol, XLogP of 6.50, 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-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 130289068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).