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

C19H11ClF3N2O2S- — CID 2222589

IUPAC3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
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)/p-1
InChIKeyWVQVDPOQZOIJJY-UHFFFAOYSA-M
MW423.82 g/mol
LogP4.47
Rot. Bonds5

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

3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 2222589) has the molecular formula C19H11ClF3N2O2S- and a molecular weight of 423.82 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID2222589
Molecular FormulaC19H11ClF3N2O2S-
Molecular Weight423.82 g/mol
Exact Mass423.02
IUPAC Name3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
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)/p-1
InChIKeyWVQVDPOQZOIJJY-UHFFFAOYSA-M
XLogP4.47
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 2222589) is 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate 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]benzoate?
The InChIKey is WVQVDPOQZOIJJY-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 423.82 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2222589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).