2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide

C24H26F3N3O2 — CID 50761207

IUPAC2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(C(C)C)cc1)n1c(=O)c(C(F)(F)F)nc2cc(C)c(C)cc21
InChIInChI=1S/C24H26F3N3O2/c1-6-19(22(31)28-17-9-7-16(8-10-17)13(2)3)30-20-12-15(5)14(4)11-18(20)29-21(23(30)32)24(25,26)27/h7-13,19H,6H2,1-5H3,(H,28,31)
InChIKeyMKZOCZLZTPJQFF-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.75
Rot. Bonds5

About 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide

2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide (PubChem CID 50761207) has the molecular formula C24H26F3N3O2 and a molecular weight of 445.49 g/mol. Its IUPAC name is 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide
PubChem CID50761207
Molecular FormulaC24H26F3N3O2
Molecular Weight445.49 g/mol
Exact Mass445.20
IUPAC Name2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide
SMILESCCC(C(=O)Nc1ccc(C(C)C)cc1)n1c(=O)c(C(F)(F)F)nc2cc(C)c(C)cc21
InChIInChI=1S/C24H26F3N3O2/c1-6-19(22(31)28-17-9-7-16(8-10-17)13(2)3)30-20-12-15(5)14(4)11-18(20)29-21(23(30)32)24(25,26)27/h7-13,19H,6H2,1-5H3,(H,28,31)
InChIKeyMKZOCZLZTPJQFF-UHFFFAOYSA-N
XLogP5.75
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(3,4-dimethoxyphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]butanamide
CID 92887516
(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2-methylphenyl)butanamide
CID 92887461
(2R)-N-(2-chlorophenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]butanamide
CID 92887510
(2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92887481
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 46284874
(2R)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 92887484
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865195
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 46284828
(2R)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579540
(2S)-2-(4-oxoquinazolin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 7579532
(2S)-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(3,4-dimethylphenyl)butanamide
CID 27261531
1-[(2S)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 92865157

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide?
The IUPAC name of 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide (CID 50761207) is 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide.
What is the SMILES notation for 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide?
The canonical SMILES for 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide is CCC(C(=O)Nc1ccc(C(C)C)cc1)n1c(=O)c(C(F)(F)F)nc2cc(C)c(C)cc21.
What is the InChIKey of 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide?
The InChIKey is MKZOCZLZTPJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O2/c1-6-19(22(31)28-17-9-7-16(8-10-17)13(2)3)30-20-12-15(5)14(4)11-18(20)29-21(23(30)32)24(25,26)27/h7-13,19H,6H2,1-5H3,(H,28,31).
What are the key properties of 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide?
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide has a molecular weight of 445.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide is sourced from PubChem (CID 50761207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).