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

C30H28ClF6N3O3S — CID 166864401

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

3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol (PubChem CID 166864401) has the molecular formula C30H28ClF6N3O3S and a molecular weight of 660.08 g/mol. Its IUPAC name is 3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol
• PubChem CID: 166864401
• Molecular Formula: C30H28ClF6N3O3S
• Molecular Weight: 660.08 g/mol
• Exact Mass: 659.14
• IUPAC Name: 3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CN(CCCO)CCN2c2ccc(/C=C/c3c(Cl)cccc3C(F)(F)F)cc21
• InChI: InChI=1S/C30H28ClF6N3O3S/c31-26-7-2-6-25(30(35,36)37)24(26)10-8-20-9-11-27-28(16-20)40(19-22-18-38(12-3-15-41)13-14-39(22)27)44(42,43)23-5-1-4-21(17-23)29(32,33)34/h1-2,4-11,16-17,22,41H,3,12-15,18-19H2/b10-8+/t22-/m0/s1
• InChIKey: GDMIHIMXWYTONB-RCHCNPRSSA-N
• XLogP: 6.63
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.08
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
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 3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol?

The IUPAC name of 3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol (CID 166864401) is 3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol.

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

The canonical SMILES for 3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol is O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CN(CCCO)CCN2c2ccc(/C=C/c3c(Cl)cccc3C(F)(F)F)cc21.

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

The InChIKey is GDMIHIMXWYTONB-RCHCNPRSSA-N. The full InChI is InChI=1S/C30H28ClF6N3O3S/c31-26-7-2-6-25(30(35,36)37)24(26)10-8-20-9-11-27-28(16-20)40(19-22-18-38(12-3-15-41)13-14-39(22)27)44(42,43)23-5-1-4-21(17-23)29(32,33)34/h1-2,4-11,16-17,22,41H,3,12-15,18-19H2/b10-8+/t22-/m0/s1.

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

3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol has a molecular weight of 660.08 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol is sourced from PubChem (CID 166864401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).