1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one

C20H25F3N4O2 — CID 92865162

IUPAC1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
SMILESCCN1CCN(C(=O)[C@H](C)n2c(=O)c(C(F)(F)F)nc3cc(C)c(C)cc32)CC1
InChIInChI=1S/C20H25F3N4O2/c1-5-25-6-8-26(9-7-25)18(28)14(4)27-16-11-13(3)12(2)10-15(16)24-17(19(27)29)20(21,22)23/h10-11,14H,5-9H2,1-4H3/t14-/m0/s1
InChIKeyOXGCLXAFJOFNSD-AWEZNQCLSA-N
MW410.44 g/mol
LogP2.76
Rot. Bonds3

About 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one

1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one (PubChem CID 92865162) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one.

Molecular Properties

Compound Name1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
PubChem CID92865162
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
SMILESCCN1CCN(C(=O)[C@H](C)n2c(=O)c(C(F)(F)F)nc3cc(C)c(C)cc32)CC1
InChIInChI=1S/C20H25F3N4O2/c1-5-25-6-8-26(9-7-25)18(28)14(4)27-16-11-13(3)12(2)10-15(16)24-17(19(27)29)20(21,22)23/h10-11,14H,5-9H2,1-4H3/t14-/m0/s1
InChIKeyOXGCLXAFJOFNSD-AWEZNQCLSA-N
XLogP2.76
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one with MolForge

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Related Compounds

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-[1-[4-(3-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one
CID 46284830
N-benzyl-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 46284818
(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(3-propan-2-yloxypropyl)propanamide
CID 92865168
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 46284874
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 50760727
(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)-N-(5-chloro-2-methylphenyl)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92887481
(2S)-2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2-methylphenyl)butanamide
CID 92887461
1-[(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(trifluoromethyl)quinoxalin-2-one
CID 92864956

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one?
The IUPAC name of 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one (CID 92865162) is 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one.
What is the SMILES notation for 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one?
The canonical SMILES for 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one is CCN1CCN(C(=O)[C@H](C)n2c(=O)c(C(F)(F)F)nc3cc(C)c(C)cc32)CC1.
What is the InChIKey of 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one?
The InChIKey is OXGCLXAFJOFNSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-5-25-6-8-26(9-7-25)18(28)14(4)27-16-11-13(3)12(2)10-15(16)24-17(19(27)29)20(21,22)23/h10-11,14H,5-9H2,1-4H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one?
1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one has a molecular weight of 410.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-6,7-dimethyl-3-(trifluoromethyl)quinoxalin-2-one is sourced from PubChem (CID 92865162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).