1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one

C21H24F3N3O3S — CID 143814809

IUPAC1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
SMILESCC1CC(n2ccnc(Sc3ccc(C(F)(F)F)cc3)c2=O)=CNC1OCC(C)(C)O
InChIInChI=1S/C21H24F3N3O3S/c1-13-10-15(11-26-17(13)30-12-20(2,3)29)27-9-8-25-18(19(27)28)31-16-6-4-14(5-7-16)21(22,23)24/h4-9,11,13,17,26,29H,10,12H2,1-3H3
InChIKeySJRLNNRHJNPKIE-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.95
Rot. Bonds6

About 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one

1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one (PubChem CID 143814809) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
PubChem CID143814809
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
SMILESCC1CC(n2ccnc(Sc3ccc(C(F)(F)F)cc3)c2=O)=CNC1OCC(C)(C)O
InChIInChI=1S/C21H24F3N3O3S/c1-13-10-15(11-26-17(13)30-12-20(2,3)29)27-9-8-25-18(19(27)28)31-16-6-4-14(5-7-16)21(22,23)24/h4-9,11,13,17,26,29H,10,12H2,1-3H3
InChIKeySJRLNNRHJNPKIE-UHFFFAOYSA-N
XLogP3.95
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]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

Related Compounds

1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
CID 58092421
1-[4-(2-hydroxy-2-methylpropoxy)-3-methylphenyl]-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrazin-2-one
CID 25169071
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-one
CID 58092387
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-3-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpyrazin-2-one
CID 143814747
1-[4-(2,2-dimethylpropoxy)-2,5-dimethylphenyl]-3-[4-(trifluoromethoxy)phenyl]sulfanylpyrazin-2-one;1-[4-(2,2-dimethylpropoxy)-3-fluorophenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one;1-[4-(2,2-dimethylpropoxy)-3-methylphenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one;2-(2,2-dimethylpropoxy)-5-[2-oxo-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-1-yl]benzonitrile;1-[4-(2,2-dimethylpropoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one;1-[4-(2,2-dimethylpropoxy)-3-(trifluoromethoxy)phenyl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one
CID 157497728
3-amino-1-[4-(trifluoromethyl)phenyl]pyrazin-2-one
CID 172903263
1-[5-chloro-4-(2-hydroxy-2-methylpropoxy)-5-methylcyclohexa-1,3-dien-1-yl]-3-[2-(4-fluorophenyl)ethylsulfanyl]pyrazin-2-one
CID 143814764
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
ethane;7-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-4H-1λ4,2,4-benzothiadiazine 1-oxide
CID 169107996
6-[3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-yl]-2H-triazolo[4,5-b]pyridine
CID 169107986
4-(aminomethyl)-1-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 168660067
1-(3,5-dimethylphenyl)-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]pyrazin-2-one
CID 9153749

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one?
The IUPAC name of 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one (CID 143814809) is 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one.
What is the SMILES notation for 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one?
The canonical SMILES for 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one is CC1CC(n2ccnc(Sc3ccc(C(F)(F)F)cc3)c2=O)=CNC1OCC(C)(C)O.
What is the InChIKey of 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one?
The InChIKey is SJRLNNRHJNPKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-13-10-15(11-26-17(13)30-12-20(2,3)29)27-9-8-25-18(19(27)28)31-16-6-4-14(5-7-16)21(22,23)24/h4-9,11,13,17,26,29H,10,12H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one?
1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one has a molecular weight of 455.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxy-2-methylpropoxy)-3-methyl-1,2,3,4-tetrahydropyridin-5-yl]-3-[4-(trifluoromethyl)phenyl]sulfanylpyrazin-2-one is sourced from PubChem (CID 143814809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).