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

C19H12ClF3N2O2S — CID 2222590

IUPAC3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H12ClF3N2O2S/c20-14-6-4-12(5-7-14)15-9-16(19(21,22)23)25-18(24-15)28-10-11-2-1-3-13(8-11)17(26)27/h1-9H,10H2,(H,26,27)
InChIKeyWVQVDPOQZOIJJY-UHFFFAOYSA-N
MW424.83 g/mol
LogP5.81
Rot. Bonds5

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

3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 2222590) has the molecular formula C19H12ClF3N2O2S and a molecular weight of 424.83 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID2222590
Molecular FormulaC19H12ClF3N2O2S
Molecular Weight424.83 g/mol
Exact Mass424.03
IUPAC Name3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H12ClF3N2O2S/c20-14-6-4-12(5-7-14)15-9-16(19(21,22)23)25-18(24-15)28-10-11-2-1-3-13(8-11)17(26)27/h1-9H,10H2,(H,26,27)
InChIKeyWVQVDPOQZOIJJY-UHFFFAOYSA-N
XLogP5.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.83
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 2222590) is 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is WVQVDPOQZOIJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O2S/c20-14-6-4-12(5-7-14)15-9-16(19(21,22)23)25-18(24-15)28-10-11-2-1-3-13(8-11)17(26)27/h1-9H,10H2,(H,26,27).
What are the key properties of 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 424.83 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2222590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).