3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C20H15F3N2O2S — CID 126389385

IUPAC3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H15F3N2O2S/c1-12-5-7-14(8-6-12)16-10-17(20(21,22)23)25-19(24-16)28-11-13-3-2-4-15(9-13)18(26)27/h2-10H,11H2,1H3,(H,26,27)
InChIKeyDRHLGEUBACLVPY-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.46
Rot. Bonds5

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

3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 126389385) has the molecular formula C20H15F3N2O2S and a molecular weight of 404.41 g/mol. Its IUPAC name is 3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID126389385
Molecular FormulaC20H15F3N2O2S
Molecular Weight404.41 g/mol
Exact Mass404.08
IUPAC Name3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H15F3N2O2S/c1-12-5-7-14(8-6-12)16-10-17(20(21,22)23)25-19(24-16)28-11-13-3-2-4-15(9-13)18(26)27/h2-10H,11H2,1H3,(H,26,27)
InChIKeyDRHLGEUBACLVPY-UHFFFAOYSA-N
XLogP5.46
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 71296347
N-(3,5-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140912
4-(4-methylphenyl)-2-phenyl-6-(trifluoromethyl)pyrimidine
CID 100981573
3-[[4-(4-benzylpiperazin-1-yl)-6-tert-butylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 46142807
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
2-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 126391565
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146207
3-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]benzoic acid
CID 121285161
3-[[[2-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]benzoic acid
CID 108778309
2-[(3-chlorophenyl)methylsulfanyl]-4-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 46033819
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-6-phenylpyrimidine
CID 162640165
N-cyclopropyl-3-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 42824655

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 126389385) is 3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is Cc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is DRHLGEUBACLVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O2S/c1-12-5-7-14(8-6-12)16-10-17(20(21,22)23)25-19(24-16)28-11-13-3-2-4-15(9-13)18(26)27/h2-10H,11H2,1H3,(H,26,27).
What are the key properties of 3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 404.41 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 126389385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).