1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one

C25H24F7NO5S — CID 161334591

About 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one

1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one (PubChem CID 161334591) has the molecular formula C25H24F7NO5S and a molecular weight of 583.52 g/mol. Its IUPAC name is 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one
• PubChem CID: 161334591
• Molecular Formula: C25H24F7NO5S
• Molecular Weight: 583.52 g/mol
• Exact Mass: 583.13
• IUPAC Name: 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one
• SMILES: O=C(CC1CCOC1)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H24F7NO5S/c26-18-3-6-21(7-4-18)39(36,37)33-19(13-20(34)11-15-9-10-38-14-15)5-1-16-12-17(2-8-22(16)33)23(35,24(27,28)29)25(30,31)32/h2-4,6-8,12,15,19,35H,1,5,9-11,13-14H2/t15?,19-/m0/s1
• InChIKey: VLVZGHVLPUQKGA-FUBQLUNQSA-N
• XLogP: 5.03
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one?

The IUPAC name of 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one (CID 161334591) is 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one.

What is the SMILES notation for 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one?

The canonical SMILES for 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one is O=C(CC1CCOC1)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one?

The InChIKey is VLVZGHVLPUQKGA-FUBQLUNQSA-N. The full InChI is InChI=1S/C25H24F7NO5S/c26-18-3-6-21(7-4-18)39(36,37)33-19(13-20(34)11-15-9-10-38-14-15)5-1-16-12-17(2-8-22(16)33)23(35,24(27,28)29)25(30,31)32/h2-4,6-8,12,15,19,35H,1,5,9-11,13-14H2/t15?,19-/m0/s1.

What are the key properties of 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one?

1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one has a molecular weight of 583.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-3-(oxolan-3-yl)propan-2-one is sourced from PubChem (CID 161334591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).