1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone

C25H24F8N2O4S — CID 123641322

About 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone

1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone (PubChem CID 123641322) has the molecular formula C25H24F8N2O4S and a molecular weight of 600.53 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone
• PubChem CID: 123641322
• Molecular Formula: C25H24F8N2O4S
• Molecular Weight: 600.53 g/mol
• Exact Mass: 600.13
• IUPAC Name: 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone
• SMILES: O=C(CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)N1CCC(CF)C1
• InChI: InChI=1S/C25H24F8N2O4S/c26-13-15-9-10-34(14-15)22(36)12-19-5-1-16-11-17(23(37,24(28,29)30)25(31,32)33)2-8-21(16)35(19)40(38,39)20-6-3-18(27)4-7-20/h2-4,6-8,11,15,19,37H,1,5,9-10,12-14H2
• InChIKey: DEIHDBGOUSQHOI-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.53
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone?

The IUPAC name of 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone (CID 123641322) is 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone.

What is the SMILES notation for 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone?

The canonical SMILES for 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone is O=C(CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)N1CCC(CF)C1.

What is the InChIKey of 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone?

The InChIKey is DEIHDBGOUSQHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F8N2O4S/c26-13-15-9-10-34(14-15)22(36)12-19-5-1-16-11-17(23(37,24(28,29)30)25(31,32)33)2-8-21(16)35(19)40(38,39)20-6-3-18(27)4-7-20/h2-4,6-8,11,15,19,37H,1,5,9-10,12-14H2.

What are the key properties of 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone?

1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone has a molecular weight of 600.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(fluoromethyl)pyrrolidin-1-yl]-2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]ethanone is sourced from PubChem (CID 123641322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).