1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone

C29H24ClF6N3O4S — CID 155021162

About 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone

1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone (PubChem CID 155021162) has the molecular formula C29H24ClF6N3O4S and a molecular weight of 660.04 g/mol. Its IUPAC name is 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone
• PubChem CID: 155021162
• Molecular Formula: C29H24ClF6N3O4S
• Molecular Weight: 660.04 g/mol
• Exact Mass: 659.11
• IUPAC Name: 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone
• SMILES: CC(=O)N1CCN2c3ccc(/C=C/c4c(Cl)cccc4C(F)(F)F)cc3N(S(=O)(=O)c3cccc(OC(F)(F)F)c3)C[C@@H]2C1
• InChI: InChI=1S/C29H24ClF6N3O4S/c1-18(40)37-12-13-38-20(16-37)17-39(44(41,42)22-5-2-4-21(15-22)43-29(34,35)36)27-14-19(9-11-26(27)38)8-10-23-24(28(31,32)33)6-3-7-25(23)30/h2-11,14-15,20H,12-13,16-17H2,1H3/b10-8+/t20-/m0/s1
• InChIKey: WPHJQPWWVTUVPP-MFUYTVRRSA-N
• XLogP: 6.67
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.04
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone?

The IUPAC name of 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone (CID 155021162) is 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone.

What is the SMILES notation for 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone?

The canonical SMILES for 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone is CC(=O)N1CCN2c3ccc(/C=C/c4c(Cl)cccc4C(F)(F)F)cc3N(S(=O)(=O)c3cccc(OC(F)(F)F)c3)C[C@@H]2C1.

What is the InChIKey of 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone?

The InChIKey is WPHJQPWWVTUVPP-MFUYTVRRSA-N. The full InChI is InChI=1S/C29H24ClF6N3O4S/c1-18(40)37-12-13-38-20(16-37)17-39(44(41,42)22-5-2-4-21(15-22)43-29(34,35)36)27-14-19(9-11-26(27)38)8-10-23-24(28(31,32)33)6-3-7-25(23)30/h2-11,14-15,20H,12-13,16-17H2,1H3/b10-8+/t20-/m0/s1.

What are the key properties of 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone?

1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone has a molecular weight of 660.04 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone is sourced from PubChem (CID 155021162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).