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

C26H22F6N2O4S — CID 154658488

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

(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol (PubChem CID 154658488) has the molecular formula C26H22F6N2O4S and a molecular weight of 572.53 g/mol. Its IUPAC name is (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol.

Molecular Properties

• Compound Name: (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
• PubChem CID: 154658488
• Molecular Formula: C26H22F6N2O4S
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.12
• IUPAC Name: (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
• SMILES: O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CC(O)CCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21
• InChI: InChI=1S/C26H22F6N2O4S/c27-18-8-16(9-21(12-18)38-25(28)29)15-4-5-23-24(10-15)34(14-19-13-20(35)6-7-33(19)23)39(36,37)22-3-1-2-17(11-22)26(30,31)32/h1-5,8-12,19-20,25,35H,6-7,13-14H2/t19-,20?/m0/s1
• InChIKey: AWQMDUXVMUGRNO-XJDOXCRVSA-N
• XLogP: 5.65
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol (CID 154658488) is (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol.

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

The canonical SMILES for (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol is O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CC(O)CCN2c2ccc(-c3cc(F)cc(OC(F)F)c3)cc21.

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

The InChIKey is AWQMDUXVMUGRNO-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H22F6N2O4S/c27-18-8-16(9-21(12-18)38-25(28)29)15-4-5-23-24(10-15)34(14-19-13-20(35)6-7-33(19)23)39(36,37)22-3-1-2-17(11-22)26(30,31)32/h1-5,8-12,19-20,25,35H,6-7,13-14H2/t19-,20?/m0/s1.

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

(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol has a molecular weight of 572.53 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol is sourced from PubChem (CID 154658488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).