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

C19H12F3N2O2S- — CID 2019603

IUPAC3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
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)/p-1
InChIKeyJNPARUPFJBRJAO-UHFFFAOYSA-M
MW389.38 g/mol
LogP3.82
Rot. Bonds5

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

3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (PubChem CID 2019603) has the molecular formula C19H12F3N2O2S- and a molecular weight of 389.38 g/mol. Its IUPAC name is 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Name3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
PubChem CID2019603
Molecular FormulaC19H12F3N2O2S-
Molecular Weight389.38 g/mol
Exact Mass389.06
IUPAC Name3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate
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)/p-1
InChIKeyJNPARUPFJBRJAO-UHFFFAOYSA-M
XLogP3.82
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate (CID 2019603) is 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate 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]benzoate?
The InChIKey is JNPARUPFJBRJAO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate?
3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate has a molecular weight of 389.38 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 2019603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).