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

C20H26F3N3O3 — CID 92865168

IUPAC(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCCCOC(C)C)c2cc1C
InChIInChI=1S/C20H26F3N3O3/c1-11(2)29-8-6-7-24-18(27)14(5)26-16-10-13(4)12(3)9-15(16)25-17(19(26)28)20(21,22)23/h9-11,14H,6-8H2,1-5H3,(H,24,27)/t14-/m0/s1
InChIKeyDULMCVFIDXJTNE-AWEZNQCLSA-N
MW413.44 g/mol
LogP3.52
Rot. Bonds7

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

(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 92865168) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is (2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide
PubChem CID92865168
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCCCOC(C)C)c2cc1C
InChIInChI=1S/C20H26F3N3O3/c1-11(2)29-8-6-7-24-18(27)14(5)26-16-10-13(4)12(3)9-15(16)25-17(19(26)28)20(21,22)23/h9-11,14H,6-8H2,1-5H3,(H,24,27)/t14-/m0/s1
InChIKeyDULMCVFIDXJTNE-AWEZNQCLSA-N
XLogP3.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 46284818
(2S)-N-[(2-chlorophenyl)methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865089
(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
(2S)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92887481
1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 92865162
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide
CID 50761207
(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2-methylphenyl)butanamide
CID 92887461
N-[3-(N-methylanilino)propyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 46284805
(2R)-N-(2-chlorophenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]butanamide
CID 92887510
1-[1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 46284830
(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865055

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide?
The IUPAC name of (2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide (CID 92865168) is (2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide.
What is the SMILES notation for (2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide?
The canonical SMILES for (2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide is Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCCCOC(C)C)c2cc1C.
What is the InChIKey of (2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide?
The InChIKey is DULMCVFIDXJTNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-11(2)29-8-6-7-24-18(27)14(5)26-16-10-13(4)12(3)9-15(16)25-17(19(26)28)20(21,22)23/h9-11,14H,6-8H2,1-5H3,(H,24,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide?
(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 413.44 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 92865168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).