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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one

C26H27F7N2O5S — CID 157080693

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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one (PubChem CID 157080693) has the molecular formula C26H27F7N2O5S and a molecular weight of 612.56 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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one
• PubChem CID: 157080693
• Molecular Formula: C26H27F7N2O5S
• Molecular Weight: 612.56 g/mol
• Exact Mass: 612.15
• 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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one
• SMILES: O=C(C[C@@H]1CNC[C@H]1CO)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C26H27F7N2O5S/c27-19-3-6-22(7-4-19)41(39,40)35-20(11-21(37)10-16-12-34-13-17(16)14-36)5-1-15-9-18(2-8-23(15)35)24(38,25(28,29)30)26(31,32)33/h2-4,6-9,16-17,20,34,36,38H,1,5,10-14H2/t16-,17+,20+/m1/s1
• InChIKey: ADMWRPMTGBGFEY-UWVAXJGDSA-N
• XLogP: 3.83
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one (CID 157080693) 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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one is O=C(C[C@@H]1CNC[C@H]1CO)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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one?

The InChIKey is ADMWRPMTGBGFEY-UWVAXJGDSA-N. The full InChI is InChI=1S/C26H27F7N2O5S/c27-19-3-6-22(7-4-19)41(39,40)35-20(11-21(37)10-16-12-34-13-17(16)14-36)5-1-15-9-18(2-8-23(15)35)24(38,25(28,29)30)26(31,32)33/h2-4,6-9,16-17,20,34,36,38H,1,5,10-14H2/t16-,17+,20+/m1/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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one has a molecular weight of 612.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 157080693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).