6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline

C26H23F7N2O3S — CID 155021174

About 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline

6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline (PubChem CID 155021174) has the molecular formula C26H23F7N2O3S and a molecular weight of 576.53 g/mol. Its IUPAC name is 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline.

Molecular Properties

• Compound Name: 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline
• PubChem CID: 155021174
• Molecular Formula: C26H23F7N2O3S
• Molecular Weight: 576.53 g/mol
• Exact Mass: 576.13
• IUPAC Name: 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline
• SMILES: CC(F)CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc21
• InChI: InChI=1S/C26H23F7N2O3S/c1-16(27)7-8-34-9-10-35(39(36,37)22-4-2-3-19(14-22)26(31,32)33)24-13-17(5-6-23(24)34)18-11-20(28)15-21(12-18)38-25(29)30/h2-6,11-16,25H,7-10H2,1H3
• InChIKey: FQAMKSAPMXLLCK-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline?

The IUPAC name of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline (CID 155021174) is 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline.

What is the SMILES notation for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline?

The canonical SMILES for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline is CC(F)CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc21.

What is the InChIKey of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline?

The InChIKey is FQAMKSAPMXLLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F7N2O3S/c1-16(27)7-8-34-9-10-35(39(36,37)22-4-2-3-19(14-22)26(31,32)33)24-13-17(5-6-23(24)34)18-11-20(28)15-21(12-18)38-25(29)30/h2-6,11-16,25H,7-10H2,1H3.

What are the key properties of 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline?

6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline has a molecular weight of 576.53 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(difluoromethoxy)-5-fluorophenyl]-1-(3-fluorobutyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxaline is sourced from PubChem (CID 155021174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).