2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

C22H14F3N3O2S — CID 130289073

IUPAC2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccc(-c2cccc(-c3nc(-c4nccs4)cc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C22H14F3N3O2S/c1-12-5-6-14(10-16(12)21(29)30)13-3-2-4-15(9-13)19-27-17(20-26-7-8-31-20)11-18(28-19)22(23,24)25/h2-11H,1H3,(H,29,30)
InChIKeyVAMIGSFMTGQTHE-UHFFFAOYSA-N
MW441.43 g/mol
LogP5.96
Rot. Bonds4

About 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid

2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (PubChem CID 130289073) has the molecular formula C22H14F3N3O2S and a molecular weight of 441.43 g/mol. Its IUPAC name is 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
PubChem CID130289073
Molecular FormulaC22H14F3N3O2S
Molecular Weight441.43 g/mol
Exact Mass441.08
IUPAC Name2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
SMILESCc1ccc(-c2cccc(-c3nc(-c4nccs4)cc(C(F)(F)F)n3)c2)cc1C(=O)O
InChIInChI=1S/C22H14F3N3O2S/c1-12-5-6-14(10-16(12)21(29)30)13-3-2-4-15(9-13)19-27-17(20-26-7-8-31-20)11-18(28-19)22(23,24)25/h2-11H,1H3,(H,29,30)
InChIKeyVAMIGSFMTGQTHE-UHFFFAOYSA-N
XLogP5.96
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-fluoro-5-[3-[4-(3-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586364
2-chloro-5-[3-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]phenyl]benzoic acid;ethane
CID 144977363
2-methyl-5-thiophen-2-ylbenzoic acid
CID 65309680
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
2-methyl-5-(3-methylphenyl)benzoic acid
CID 65309585
3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586574
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
6-fluoro-2-(1,3-thiazol-2-yl)quinoline-4-carboxylic acid
CID 64988325
7-fluoro-2-(1,3-thiazol-2-yl)quinoline-4-carboxylic acid
CID 64988226
3-[3-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzenesulfonic acid
CID 57468919

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The IUPAC name of 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid (CID 130289073) is 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The canonical SMILES for 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is Cc1ccc(-c2cccc(-c3nc(-c4nccs4)cc(C(F)(F)F)n3)c2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
The InChIKey is VAMIGSFMTGQTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O2S/c1-12-5-6-14(10-16(12)21(29)30)13-3-2-4-15(9-13)19-27-17(20-26-7-8-31-20)11-18(28-19)22(23,24)25/h2-11H,1H3,(H,29,30).
What are the key properties of 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid?
2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid has a molecular weight of 441.43 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-[4-(1,3-thiazol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 130289073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).