4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide

C24H20F6N4O3S — CID 118008249

About 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 118008249) has the molecular formula C24H20F6N4O3S and a molecular weight of 558.50 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
• PubChem CID: 118008249
• Molecular Formula: C24H20F6N4O3S
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.12
• IUPAC Name: 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
• SMILES: CC1(F)CC(C(=O)NCc2cc(F)cc(-c3cnc(C(F)(F)F)cn3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1
• InChI: InChI=1S/C24H20F6N4O3S/c1-23(27)9-20(34(13-23)38(36,37)18-4-2-16(25)3-5-18)22(35)33-10-14-6-15(8-17(26)7-14)19-11-32-21(12-31-19)24(28,29)30/h2-8,11-12,20H,9-10,13H2,1H3,(H,33,35)
• InChIKey: QLZXIMYXMVOVAQ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (CID 118008249) is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is CC1(F)CC(C(=O)NCc2cc(F)cc(-c3cnc(C(F)(F)F)cn3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1.

What is the InChIKey of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?

The InChIKey is QLZXIMYXMVOVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N4O3S/c1-23(27)9-20(34(13-23)38(36,37)18-4-2-16(25)3-5-18)22(35)33-10-14-6-15(8-17(26)7-14)19-11-32-21(12-31-19)24(28,29)30/h2-8,11-12,20H,9-10,13H2,1H3,(H,33,35).

What are the key properties of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 558.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).