2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide

C20H14F7N3O2 — CID 50760727

IUPAC2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n(C(C)C(=O)Nc3c(F)c(F)cc(F)c3F)c2cc1C
InChIInChI=1S/C20H14F7N3O2/c1-7-4-12-13(5-8(7)2)30(19(32)17(28-12)20(25,26)27)9(3)18(31)29-16-14(23)10(21)6-11(22)15(16)24/h4-6,9H,1-3H3,(H,29,31)
InChIKeyIEXPBJLTDSARRD-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.79
Rot. Bonds3

About 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide

2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide (PubChem CID 50760727) has the molecular formula C20H14F7N3O2 and a molecular weight of 461.34 g/mol. Its IUPAC name is 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide.

Molecular Properties

Compound Name2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
PubChem CID50760727
Molecular FormulaC20H14F7N3O2
Molecular Weight461.34 g/mol
Exact Mass461.10
IUPAC Name2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide
SMILESCc1cc2nc(C(F)(F)F)c(=O)n(C(C)C(=O)Nc3c(F)c(F)cc(F)c3F)c2cc1C
InChIInChI=1S/C20H14F7N3O2/c1-7-4-12-13(5-8(7)2)30(19(32)17(28-12)20(25,26)27)9(3)18(31)29-16-14(23)10(21)6-11(22)15(16)24/h4-6,9H,1-3H3,(H,29,31)
InChIKeyIEXPBJLTDSARRD-UHFFFAOYSA-N
XLogP4.79
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The IUPAC name of 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide (CID 50760727) is 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide.
What is the SMILES notation for 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The canonical SMILES for 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide is Cc1cc2nc(C(F)(F)F)c(=O)n(C(C)C(=O)Nc3c(F)c(F)cc(F)c3F)c2cc1C.
What is the InChIKey of 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?
The InChIKey is IEXPBJLTDSARRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F7N3O2/c1-7-4-12-13(5-8(7)2)30(19(32)17(28-12)20(25,26)27)9(3)18(31)29-16-14(23)10(21)6-11(22)15(16)24/h4-6,9H,1-3H3,(H,29,31).
What are the key properties of 2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide?
2-[6,7-dimethyl-2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]-N-(2,3,5,6-tetrafluorophenyl)propanamide has a molecular weight of 461.34 g/mol, XLogP of 4.79, 3 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-(2,3,5,6-tetrafluorophenyl)propanamide is sourced from PubChem (CID 50760727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).