N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide

C21H20F3N3O2 — CID 46284818

IUPACN-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n(C(C)C(=O)NCc3ccccc3)c2cc1C
InChIInChI=1S/C21H20F3N3O2/c1-12-9-16-17(10-13(12)2)27(20(29)18(26-16)21(22,23)24)14(3)19(28)25-11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,25,28)
InChIKeySDDVKADKAOHLCY-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.91
Rot. Bonds4

About N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide

N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide (PubChem CID 46284818) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
PubChem CID46284818
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n(C(C)C(=O)NCc3ccccc3)c2cc1C
InChIInChI=1S/C21H20F3N3O2/c1-12-9-16-17(10-13(12)2)27(20(29)18(26-16)21(22,23)24)14(3)19(28)25-11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,25,28)
InChIKeySDDVKADKAOHLCY-UHFFFAOYSA-N
XLogP3.91
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 46284874
(2S)-N-[(2-chlorophenyl)methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865089
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865195
(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 92865168
(2R)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 92887484
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 50760727
N-[2-[benzyl(methyl)amino]ethyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 46284789
(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865055
(2S)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865021
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 46284828
1-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 92865157
1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 92865162

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The IUPAC name of N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide (CID 46284818) is N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide.
What is the SMILES notation for N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The canonical SMILES for N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide is Cc1cc2nc(C(F)(F)F)c(=O)n(C(C)C(=O)NCc3ccccc3)c2cc1C.
What is the InChIKey of N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The InChIKey is SDDVKADKAOHLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-12-9-16-17(10-13(12)2)27(20(29)18(26-16)21(22,23)24)14(3)19(28)25-11-15-7-5-4-6-8-15/h4-10,14H,11H2,1-3H3,(H,25,28).
What are the key properties of N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide has a molecular weight of 403.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide is sourced from PubChem (CID 46284818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).