1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one

C23H23F3N2O3S — CID 58092421

IUPAC1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
SMILESCOc1cc(-n2ccnc(Sc3ccc(C(F)(F)F)cc3)c2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C23H23F3N2O3S/c1-22(2,3)14-31-18-10-7-16(13-19(18)30-4)28-12-11-27-20(21(28)29)32-17-8-5-15(6-9-17)23(24,25)26/h5-13H,14H2,1-4H3
InChIKeyPOCGRKOBUJLZMM-UHFFFAOYSA-N
MW464.51 g/mol
LogP5.84
Rot. Bonds6

About 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one (PubChem CID 58092421) has the molecular formula C23H23F3N2O3S and a molecular weight of 464.51 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
PubChem CID58092421
Molecular FormulaC23H23F3N2O3S
Molecular Weight464.51 g/mol
Exact Mass464.14
IUPAC Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
SMILESCOc1cc(-n2ccnc(Sc3ccc(C(F)(F)F)cc3)c2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C23H23F3N2O3S/c1-22(2,3)14-31-18-10-7-16(13-19(18)30-4)28-12-11-27-20(21(28)29)32-17-8-5-15(6-9-17)23(24,25)26/h5-13H,14H2,1-4H3
InChIKeyPOCGRKOBUJLZMM-UHFFFAOYSA-N
XLogP5.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one?
The IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one (CID 58092421) is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one is COc1cc(-n2ccnc(Sc3ccc(C(F)(F)F)cc3)c2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one?
The InChIKey is POCGRKOBUJLZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3S/c1-22(2,3)14-31-18-10-7-16(13-19(18)30-4)28-12-11-27-20(21(28)29)32-17-8-5-15(6-9-17)23(24,25)26/h5-13H,14H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one?
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one has a molecular weight of 464.51 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one is sourced from PubChem (CID 58092421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).