methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate

C21H16ClF3N2O2 — CID 90110925

IUPACmethyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cc2cc(C(F)(F)F)nc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C21H16ClF3N2O2/c1-29-19(28)10-14-7-5-13(6-8-14)9-17-12-18(21(23,24)25)27-20(26-17)15-3-2-4-16(22)11-15/h2-8,11-12H,9-10H2,1H3
InChIKeyODFVSJDGITYHOH-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.12
Rot. Bonds5

About methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate

methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate (PubChem CID 90110925) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate
PubChem CID90110925
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Namemethyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cc2cc(C(F)(F)F)nc(-c3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C21H16ClF3N2O2/c1-29-19(28)10-14-7-5-13(6-8-14)9-17-12-18(21(23,24)25)27-20(26-17)15-3-2-4-16(22)11-15/h2-8,11-12H,9-10H2,1H3
InChIKeyODFVSJDGITYHOH-UHFFFAOYSA-N
XLogP5.12
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate (CID 90110925) is methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(Cc2cc(C(F)(F)F)nc(-c3cccc(Cl)c3)n2)cc1.
What is the InChIKey of methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate?
The InChIKey is ODFVSJDGITYHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c1-29-19(28)10-14-7-5-13(6-8-14)9-17-12-18(21(23,24)25)27-20(26-17)15-3-2-4-16(22)11-15/h2-8,11-12H,9-10H2,1H3.
What are the key properties of methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate?
methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate has a molecular weight of 420.82 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-(3-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]phenyl]acetate is sourced from PubChem (CID 90110925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).