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

C20H15F3N2O3S — CID 1252042

IUPAC3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H15F3N2O3S/c1-28-15-7-5-13(6-8-15)16-10-17(20(21,22)23)25-19(24-16)29-11-12-3-2-4-14(9-12)18(26)27/h2-10H,11H2,1H3,(H,26,27)
InChIKeyBYHGFIYOZJWIDJ-UHFFFAOYSA-N
MW420.41 g/mol
LogP5.16
Rot. Bonds6

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

3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 1252042) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID1252042
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC Name3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1
InChIInChI=1S/C20H15F3N2O3S/c1-28-15-7-5-13(6-8-15)16-10-17(20(21,22)23)25-19(24-16)29-11-12-3-2-4-14(9-12)18(26)27/h2-10H,11H2,1H3,(H,26,27)
InChIKeyBYHGFIYOZJWIDJ-UHFFFAOYSA-N
XLogP5.16
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid with MolForge

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Related Compounds

2-Fluoro-5-{2-methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzoic acid
CID 11696919
4-((4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)sulfonyl)butanoic acid
CID 1259115
3-({[4-Phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}methyl)benzoic acid
CID 2019604
3-{6-[2-(3,4-Dimethoxy-phenyl)-ethylamino]-2-methylsulfanyl-pyrimidin-4-yl}-benzoic acid
CID 53325848
1-Acetyl-3-[(4,6-dimethylpyrimidin-2-ylthio)methyl]-4-ethoxybenzene
CID 701556
2-(4,6-Dimethyl-pyrimidin-2-ylsulfanyl)-1-(4-methoxy-3-methyl-phenyl)-ethanone
CID 715415
4-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanylmethyl)-benzoic acid
CID 2008984
US9969726, Example 87
CID 118586642
Benzeneacetic acid, alpha-((4-(4-methoxyphenyl)-6-methyl-2-pyrimidinyl)thio)-
CID 3070920
N-(2,6-dimethylphenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1166593
N-(4-acetylphenyl)-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146077
N-(4-hydroxyphenyl)-3-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}propanamide
CID 1166588

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 1252042) is 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is COc1ccc(-c2cc(C(F)(F)F)nc(SCc3cccc(C(=O)O)c3)n2)cc1.
What is the InChIKey of 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is BYHGFIYOZJWIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c1-28-15-7-5-13(6-8-15)16-10-17(20(21,22)23)25-19(24-16)29-11-12-3-2-4-14(9-12)18(26)27/h2-10H,11H2,1H3,(H,26,27).
What are the key properties of 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 420.41 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1252042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).