(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline

C27H24F6N2O3S — CID 166937052

About (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline

(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline (PubChem CID 166937052) has the molecular formula C27H24F6N2O3S and a molecular weight of 570.56 g/mol. Its IUPAC name is (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline.

Molecular Properties

• Compound Name: (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
• PubChem CID: 166937052
• Molecular Formula: C27H24F6N2O3S
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.14
• IUPAC Name: (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
• SMILES: C[C@H]1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1
• InChI: InChI=1S/C27H24F6N2O3S/c1-16-7-8-34-21(9-16)15-35(39(36,37)23-4-2-3-19(13-23)27(31,32)33)25-12-17(5-6-24(25)34)18-10-20(28)14-22(11-18)38-26(29)30/h2-6,10-14,16,21,26H,7-9,15H2,1H3/t16-,21-/m0/s1
• InChIKey: NMHALLPUOHHBQJ-KKSFZXQISA-N
• XLogP: 6.93
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline?

The IUPAC name of (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline (CID 166937052) is (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline.

What is the SMILES notation for (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline?

The canonical SMILES for (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline is C[C@H]1CCN2c3ccc(-c4cc(F)cc(OC(F)F)c4)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1.

What is the InChIKey of (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline?

The InChIKey is NMHALLPUOHHBQJ-KKSFZXQISA-N. The full InChI is InChI=1S/C27H24F6N2O3S/c1-16-7-8-34-21(9-16)15-35(39(36,37)23-4-2-3-19(13-23)27(31,32)33)25-12-17(5-6-24(25)34)18-10-20(28)14-22(11-18)38-26(29)30/h2-6,10-14,16,21,26H,7-9,15H2,1H3/t16-,21-/m0/s1.

What are the key properties of (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline?

(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline has a molecular weight of 570.56 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline is sourced from PubChem (CID 166937052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).