methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

C22H18F3N3O3S — CID 2235748

IUPACmethyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H18F3N3O3S/c1-13-6-8-14(9-7-13)17-11-18(22(23,24)25)28-21(27-17)32-12-19(29)26-16-5-3-4-15(10-16)20(30)31-2/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyPHPPLSHEOKZCTC-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.99
Rot. Bonds6

About methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate

methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 2235748) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID2235748
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Namemethyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C22H18F3N3O3S/c1-13-6-8-14(9-7-13)17-11-18(22(23,24)25)28-21(27-17)32-12-19(29)26-16-5-3-4-15(10-16)20(30)31-2/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyPHPPLSHEOKZCTC-UHFFFAOYSA-N
XLogP4.99
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate (CID 2235748) is methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is PHPPLSHEOKZCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-13-6-8-14(9-7-13)17-11-18(22(23,24)25)28-21(27-17)32-12-19(29)26-16-5-3-4-15(10-16)20(30)31-2/h3-11H,12H2,1-2H3,(H,26,29).
What are the key properties of methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate?
methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 461.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(4-methylphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 2235748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).