N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide

C28H27F3N4O2 — CID 24829557

IUPACN-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
SMILESCCc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C28H27F3N4O2/c1-3-19-7-9-21(10-8-19)26-27(37)35(14-13-32-18(2)36)25-16-23(11-12-24(25)34-26)33-17-20-5-4-6-22(15-20)28(29,30)31/h4-12,15-16,33H,3,13-14,17H2,1-2H3,(H,32,36)
InChIKeyVGNKDMGXJAFLHP-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.39
Rot. Bonds8

About N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide

N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide (PubChem CID 24829557) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
PubChem CID24829557
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC NameN-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide
SMILESCCc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1
InChIInChI=1S/C28H27F3N4O2/c1-3-19-7-9-21(10-8-19)26-27(37)35(14-13-32-18(2)36)25-16-23(11-12-24(25)34-26)33-17-20-5-4-6-22(15-20)28(29,30)31/h4-12,15-16,33H,3,13-14,17H2,1-2H3,(H,32,36)
InChIKeyVGNKDMGXJAFLHP-UHFFFAOYSA-N
XLogP5.39
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide (CID 24829557) is N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide is CCc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)cc3n(CCNC(C)=O)c2=O)cc1.
What is the InChIKey of N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
The InChIKey is VGNKDMGXJAFLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-3-19-7-9-21(10-8-19)26-27(37)35(14-13-32-18(2)36)25-16-23(11-12-24(25)34-26)33-17-20-5-4-6-22(15-20)28(29,30)31/h4-12,15-16,33H,3,13-14,17H2,1-2H3,(H,32,36).
What are the key properties of N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide?
N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide has a molecular weight of 508.54 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-ethylphenyl)-2-oxo-7-[[3-(trifluoromethyl)phenyl]methylamino]quinoxalin-1-yl]ethyl]acetamide is sourced from PubChem (CID 24829557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).