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

C19H13F3N2O2S — CID 2019604

IUPAC3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H13F3N2O2S/c20-19(21,22)16-10-15(13-6-2-1-3-7-13)23-18(24-16)27-11-12-5-4-8-14(9-12)17(25)26/h1-10H,11H2,(H,25,26)
InChIKeyJNPARUPFJBRJAO-UHFFFAOYSA-N
MW390.39 g/mol
LogP5.15
Rot. Bonds5

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

3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 2019604) has the molecular formula C19H13F3N2O2S and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID2019604
Molecular FormulaC19H13F3N2O2S
Molecular Weight390.39 g/mol
Exact Mass390.06
IUPAC Name3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H13F3N2O2S/c20-19(21,22)16-10-15(13-6-2-1-3-7-13)23-18(24-16)27-11-12-5-4-8-14(9-12)17(25)26/h1-10H,11H2,(H,25,26)
InChIKeyJNPARUPFJBRJAO-UHFFFAOYSA-N
XLogP5.15
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 2019604) is 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is JNPARUPFJBRJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2S/c20-19(21,22)16-10-15(13-6-2-1-3-7-13)23-18(24-16)27-11-12-5-4-8-14(9-12)17(25)26/h1-10H,11H2,(H,25,26).
What are the key properties of 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 390.39 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2019604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).