1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone

C21H17F3N2O2S — CID 46033808

IUPAC1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C(F)(F)F)nc(SCc3cccc(C)c3)n2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-13-4-3-5-15(10-13)12-29-20-25-18(21(22,23)24)11-19(26-20)28-17-8-6-16(7-9-17)14(2)27/h3-11H,12H2,1-2H3
InChIKeyZXHFGPXJBRMWOE-UHFFFAOYSA-N
MW418.44 g/mol
LogP6.09
Rot. Bonds6

About 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone

1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 46033808) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID46033808
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2cc(C(F)(F)F)nc(SCc3cccc(C)c3)n2)cc1
InChIInChI=1S/C21H17F3N2O2S/c1-13-4-3-5-15(10-13)12-29-20-25-18(21(22,23)24)11-19(26-20)28-17-8-6-16(7-9-17)14(2)27/h3-11H,12H2,1-2H3
InChIKeyZXHFGPXJBRMWOE-UHFFFAOYSA-N
XLogP6.09
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone (CID 46033808) is 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2cc(C(F)(F)F)nc(SCc3cccc(C)c3)n2)cc1.
What is the InChIKey of 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is ZXHFGPXJBRMWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c1-13-4-3-5-15(10-13)12-29-20-25-18(21(22,23)24)11-19(26-20)28-17-8-6-16(7-9-17)14(2)27/h3-11H,12H2,1-2H3.
What are the key properties of 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone?
1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 418.44 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(3-methylphenyl)methylsulfanyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 46033808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).