(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide

C23H25F3N4O2 — CID 92865195

IUPAC(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCc3ccc(N(C)C)cc3)c2cc1C
InChIInChI=1S/C23H25F3N4O2/c1-13-10-18-19(11-14(13)2)30(22(32)20(28-18)23(24,25)26)15(3)21(31)27-12-16-6-8-17(9-7-16)29(4)5/h6-11,15H,12H2,1-5H3,(H,27,31)/t15-/m0/s1
InChIKeyQQIPAMMVIYNEGC-HNNXBMFYSA-N
MW446.47 g/mol
LogP3.98
Rot. Bonds5

About (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide

(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide (PubChem CID 92865195) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
PubChem CID92865195
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCc3ccc(N(C)C)cc3)c2cc1C
InChIInChI=1S/C23H25F3N4O2/c1-13-10-18-19(11-14(13)2)30(22(32)20(28-18)23(24,25)26)15(3)21(31)27-12-16-6-8-17(9-7-16)29(4)5/h6-11,15H,12H2,1-5H3,(H,27,31)/t15-/m0/s1
InChIKeyQQIPAMMVIYNEGC-HNNXBMFYSA-N
XLogP3.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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
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)-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
(2R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865055
1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 92865162
N-[2-[benzyl(methyl)amino]ethyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 46284789
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(4-propan-2-ylphenyl)butanamide
CID 50761207
N-[3-(N-methylanilino)propyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 46284805
(2S)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92865021

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The IUPAC name of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide (CID 92865195) is (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide is Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCc3ccc(N(C)C)cc3)c2cc1C.
What is the InChIKey of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
The InChIKey is QQIPAMMVIYNEGC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-13-10-18-19(11-14(13)2)30(22(32)20(28-18)23(24,25)26)15(3)21(31)27-12-16-6-8-17(9-7-16)29(4)5/h6-11,15H,12H2,1-5H3,(H,27,31)/t15-/m0/s1.
What are the key properties of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide?
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide has a molecular weight of 446.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide is sourced from PubChem (CID 92865195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).