1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one

C17H19F3N2O3S — CID 170121616

IUPAC1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one
SMILESCSCCOc1cc(C(F)(F)F)c2c(c1)ncc(=O)n2C1CC(C)(O)C1
InChIInChI=1S/C17H19F3N2O3S/c1-16(24)7-10(8-16)22-14(23)9-21-13-6-11(25-3-4-26-2)5-12(15(13)22)17(18,19)20/h5-6,9-10,24H,3-4,7-8H2,1-2H3
InChIKeyKMOXAESOPLDIKA-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.24
Rot. Bonds5

About 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one

1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one (PubChem CID 170121616) has the molecular formula C17H19F3N2O3S and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one
PubChem CID170121616
Molecular FormulaC17H19F3N2O3S
Molecular Weight388.41 g/mol
Exact Mass388.11
IUPAC Name1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one
SMILESCSCCOc1cc(C(F)(F)F)c2c(c1)ncc(=O)n2C1CC(C)(O)C1
InChIInChI=1S/C17H19F3N2O3S/c1-16(24)7-10(8-16)22-14(23)9-21-13-6-11(25-3-4-26-2)5-12(15(13)22)17(18,19)20/h5-6,9-10,24H,3-4,7-8H2,1-2H3
InChIKeyKMOXAESOPLDIKA-UHFFFAOYSA-N
XLogP3.24
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-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

3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol
CID 169030957
1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol
CID 169030897
6-(2-bromoethoxy)-3-(3-hydroxy-3-methylcyclobutyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 169031004
(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303969
[5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium
CID 176678092
tert-butyl (2S,6S)-4-(1-bicyclo[1.1.1]pentanyl)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 177304344
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304512
4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304373
3-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304529
4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304149
[7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
CID 164710149
4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304423

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one?
The IUPAC name of 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one (CID 170121616) is 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one.
What is the SMILES notation for 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one?
The canonical SMILES for 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one is CSCCOc1cc(C(F)(F)F)c2c(c1)ncc(=O)n2C1CC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one?
The InChIKey is KMOXAESOPLDIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3S/c1-16(24)7-10(8-16)22-14(23)9-21-13-6-11(25-3-4-26-2)5-12(15(13)22)17(18,19)20/h5-6,9-10,24H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one?
1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one has a molecular weight of 388.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one is sourced from PubChem (CID 170121616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).