4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate

C27H25F6N3O5S — CID 155021194

About 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate

4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate (PubChem CID 155021194) has the molecular formula C27H25F6N3O5S and a molecular weight of 617.57 g/mol. Its IUPAC name is 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate.

Molecular Properties

• Compound Name: 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate
• PubChem CID: 155021194
• Molecular Formula: C27H25F6N3O5S
• Molecular Weight: 617.57 g/mol
• Exact Mass: 617.14
• IUPAC Name: 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate
• SMILES: CC(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc21)OC(N)=O
• InChI: InChI=1S/C27H25F6N3O5S/c1-16(40-26(34)37)7-8-35-9-10-36(42(38,39)22-4-2-3-19(14-22)27(31,32)33)24-13-17(5-6-23(24)35)18-11-20(28)15-21(12-18)41-25(29)30/h2-6,11-16,25H,7-10H2,1H3,(H2,34,37)
• InChIKey: LGLRQAPOEFMPAP-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 102.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate (CID 155021194) is 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate.

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

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

What is the InChIKey of 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate?

The InChIKey is LGLRQAPOEFMPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N3O5S/c1-16(40-26(34)37)7-8-35-9-10-36(42(38,39)22-4-2-3-19(14-22)27(31,32)33)24-13-17(5-6-23(24)35)18-11-20(28)15-21(12-18)41-25(29)30/h2-6,11-16,25H,7-10H2,1H3,(H2,34,37).

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

4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate has a molecular weight of 617.57 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-(difluoromethoxy)-5-fluorophenyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yl carbamate is sourced from PubChem (CID 155021194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).