1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one

C26H24F3N3O3S — CID 143814747

IUPAC1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one
SMILESCOc1cc(-n2ccnc(Sc3ccnc4cc(C(F)(F)F)ccc34)c2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C26H24F3N3O3S/c1-25(2,3)15-35-20-8-6-17(14-21(20)34-4)32-12-11-31-23(24(32)33)36-22-9-10-30-19-13-16(26(27,28)29)5-7-18(19)22/h5-14H,15H2,1-4H3
InChIKeyHXKODAWSQMGJGZ-UHFFFAOYSA-N
MW515.56 g/mol
LogP6.38
Rot. Bonds6

About 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one (PubChem CID 143814747) has the molecular formula C26H24F3N3O3S and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one
PubChem CID143814747
Molecular FormulaC26H24F3N3O3S
Molecular Weight515.56 g/mol
Exact Mass515.15
IUPAC Name1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one
SMILESCOc1cc(-n2ccnc(Sc3ccnc4cc(C(F)(F)F)ccc34)c2=O)ccc1OCC(C)(C)C
InChIInChI=1S/C26H24F3N3O3S/c1-25(2,3)15-35-20-8-6-17(14-21(20)34-4)32-12-11-31-23(24(32)33)36-22-9-10-30-19-13-16(26(27,28)29)5-7-18(19)22/h5-14H,15H2,1-4H3
InChIKeyHXKODAWSQMGJGZ-UHFFFAOYSA-N
XLogP6.38
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one?
The IUPAC name of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one (CID 143814747) is 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one.
What is the SMILES notation for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one?
The canonical SMILES for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one is COc1cc(-n2ccnc(Sc3ccnc4cc(C(F)(F)F)ccc34)c2=O)ccc1OCC(C)(C)C.
What is the InChIKey of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one?
The InChIKey is HXKODAWSQMGJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O3S/c1-25(2,3)15-35-20-8-6-17(14-21(20)34-4)32-12-11-31-23(24(32)33)36-22-9-10-30-19-13-16(26(27,28)29)5-7-18(19)22/h5-14H,15H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one?
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one has a molecular weight of 515.56 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one is sourced from PubChem (CID 143814747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).