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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one

C27H28F7NO5S — CID 159427631

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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one (PubChem CID 159427631) has the molecular formula C27H28F7NO5S and a molecular weight of 611.58 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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one
• PubChem CID: 159427631
• Molecular Formula: C27H28F7NO5S
• Molecular Weight: 611.58 g/mol
• Exact Mass: 611.16
• 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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one
• SMILES: C[C@@]1(O)CCC[C@H]1CC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H28F7NO5S/c1-24(37)12-2-3-17(24)14-21(36)15-20-8-4-16-13-18(25(38,26(29,30)31)27(32,33)34)5-11-23(16)35(20)41(39,40)22-9-6-19(28)7-10-22/h5-7,9-11,13,17,20,37-38H,2-4,8,12,14-15H2,1H3/t17-,20-,24+/m0/s1
• InChIKey: LQOKJXBWYSRRBR-GERBCZOESA-N
• XLogP: 5.55
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.58
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one (CID 159427631) 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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one is C[C@@]1(O)CCC[C@H]1CC(=O)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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one?

The InChIKey is LQOKJXBWYSRRBR-GERBCZOESA-N. The full InChI is InChI=1S/C27H28F7NO5S/c1-24(37)12-2-3-17(24)14-21(36)15-20-8-4-16-13-18(25(38,26(29,30)31)27(32,33)34)5-11-23(16)35(20)41(39,40)22-9-6-19(28)7-10-22/h5-7,9-11,13,17,20,37-38H,2-4,8,12,14-15H2,1H3/t17-,20-,24+/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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one has a molecular weight of 611.58 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]propan-2-one is sourced from PubChem (CID 159427631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).