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

C33H30F7N3O5S — CID 129166400

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

2-[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 129166400) has the molecular formula C33H30F7N3O5S and a molecular weight of 713.67 g/mol. Its IUPAC name is 2-[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]piperidin-4-yl]-3H-isoindol-1-one
• PubChem CID: 129166400
• Molecular Formula: C33H30F7N3O5S
• Molecular Weight: 713.67 g/mol
• Exact Mass: 713.18
• IUPAC Name: 2-[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]piperidin-4-yl]-3H-isoindol-1-one
• SMILES: O=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)N1CCC(N2Cc3ccccc3C2=O)CC1
• InChI: InChI=1S/C33H30F7N3O5S/c34-23-7-10-26(11-8-23)49(47,48)43-25(9-5-20-17-22(6-12-28(20)43)31(46,32(35,36)37)33(38,39)40)18-29(44)41-15-13-24(14-16-41)42-19-21-3-1-2-4-27(21)30(42)45/h1-4,6-8,10-12,17,24-25,46H,5,9,13-16,18-19H2/t25-/m0/s1
• InChIKey: VZQQOTDRIONYDF-VWLOTQADSA-N
• XLogP: 5.69
• TPSA: 98.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.67
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]piperidin-4-yl]-3H-isoindol-1-one (CID 129166400) is 2-[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]piperidin-4-yl]-3H-isoindol-1-one.

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

The canonical SMILES for 2-[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]piperidin-4-yl]-3H-isoindol-1-one is O=C(C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)N1CCC(N2Cc3ccccc3C2=O)CC1.

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

The InChIKey is VZQQOTDRIONYDF-VWLOTQADSA-N. The full InChI is InChI=1S/C33H30F7N3O5S/c34-23-7-10-26(11-8-23)49(47,48)43-25(9-5-20-17-22(6-12-28(20)43)31(46,32(35,36)37)33(38,39)40)18-29(44)41-15-13-24(14-16-41)42-19-21-3-1-2-4-27(21)30(42)45/h1-4,6-8,10-12,17,24-25,46H,5,9,13-16,18-19H2/t25-/m0/s1.

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

2-[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 713.67 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]acetyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 129166400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).