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

C27H18F6N2O2 — CID 130289090

IUPAC2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(C)c(C(=O)O)c4)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H18F6N2O2/c1-14-8-19(11-20(9-14)26(28,29)30)22-13-23(27(31,32)33)35-24(34-22)18-5-3-4-16(10-18)17-7-6-15(2)21(12-17)25(36)37/h3-13H,1-2H3,(H,36,37)
InChIKeyMOCHGGMQHSYRII-UHFFFAOYSA-N
MW516.44 g/mol
LogP7.83
Rot. Bonds4

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

2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 130289090) has the molecular formula C27H18F6N2O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID130289090
Molecular FormulaC27H18F6N2O2
Molecular Weight516.44 g/mol
Exact Mass516.13
IUPAC Name2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1cc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(C)c(C(=O)O)c4)c3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H18F6N2O2/c1-14-8-19(11-20(9-14)26(28,29)30)22-13-23(27(31,32)33)35-24(34-22)18-5-3-4-16(10-18)17-7-6-15(2)21(12-17)25(36)37/h3-13H,1-2H3,(H,36,37)
InChIKeyMOCHGGMQHSYRII-UHFFFAOYSA-N
XLogP7.83
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586364
2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 130289073
2-chloro-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
CID 144977363
2-methyl-5-(3-methylphenyl)benzoic acid
CID 65309585
3-[3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]-5-methylbenzoic acid
CID 130288780
4-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 100981573
2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755397
4-(furan-3-yl)-6-methyl-2-[3-(3-methylphenyl)phenyl]pyrimidine;5-[3-[4-(furan-3-yl)-6-methylpyrimidin-2-yl]phenyl]-2-methylbenzoic acid;5-[3-[4-(furan-3-yl)pyrimidin-2-yl]phenyl]-2-methylbenzoic acid;methane;4-(6-methyl-3-pyridinyl)-2-[3-[3-(2H-triazol-4-yl)phenyl]phenyl]-6-(trifluoromethyl)pyrimidine;2-methyl-5-[3-[4-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 157206494
3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586574
9-[2-[3-[2-[3,6-bis[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(3,5-dimethylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 163837931
3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid
CID 57468919
(2,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methanone
CID 43337272

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 130289090) is 2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is Cc1cc(-c2cc(C(F)(F)F)nc(-c3cccc(-c4ccc(C)c(C(=O)O)c4)c3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is MOCHGGMQHSYRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N2O2/c1-14-8-19(11-20(9-14)26(28,29)30)22-13-23(27(31,32)33)35-24(34-22)18-5-3-4-16(10-18)17-7-6-15(2)21(12-17)25(36)37/h3-13H,1-2H3,(H,36,37).
What are the key properties of 2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-methyl-5-[3-[4-[3-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 516.44 g/mol, XLogP of 7.83, 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-methyl-5-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 130289090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).