tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

C32H30ClF6N3O4S — CID 166864416

About tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (PubChem CID 166864416) has the molecular formula C32H30ClF6N3O4S and a molecular weight of 702.12 g/mol. Its IUPAC name is tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
• PubChem CID: 166864416
• Molecular Formula: C32H30ClF6N3O4S
• Molecular Weight: 702.12 g/mol
• Exact Mass: 701.15
• IUPAC Name: tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN2c3ccc(/C=C/c4c(Cl)cccc4C(F)(F)F)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2C1
• InChI: InChI=1S/C32H30ClF6N3O4S/c1-30(2,3)46-29(43)40-14-15-41-22(18-40)19-42(47(44,45)23-7-4-6-21(17-23)31(34,35)36)28-16-20(11-13-27(28)41)10-12-24-25(32(37,38)39)8-5-9-26(24)33/h4-13,16-17,22H,14-15,18-19H2,1-3H3/b12-10+
• InChIKey: JURCGOJBWSXGOB-ZRDIBKRKSA-N
• XLogP: 8.18
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.12
LogP ≤ 5	8.18
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 tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?

The IUPAC name of tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (CID 166864416) is tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.

What is the SMILES notation for tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?

The canonical SMILES for tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ccc(/C=C/c4c(Cl)cccc4C(F)(F)F)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2C1.

What is the InChIKey of tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?

The InChIKey is JURCGOJBWSXGOB-ZRDIBKRKSA-N. The full InChI is InChI=1S/C32H30ClF6N3O4S/c1-30(2,3)46-29(43)40-14-15-41-22(18-40)19-42(47(44,45)23-7-4-6-21(17-23)31(34,35)36)28-16-20(11-13-27(28)41)10-12-24-25(32(37,38)39)8-5-9-26(24)33/h4-13,16-17,22H,14-15,18-19H2,1-3H3/b12-10+.

What are the key properties of tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?

tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate has a molecular weight of 702.12 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 166864416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).