2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide

C27H28F7N3O7S — CID 122652495

About 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide

2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 122652495) has the molecular formula C27H28F7N3O7S and a molecular weight of 671.59 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
• PubChem CID: 122652495
• Molecular Formula: C27H28F7N3O7S
• Molecular Weight: 671.59 g/mol
• Exact Mass: 671.15
• IUPAC Name: 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide
• SMILES: O=C(CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)NCC(=O)N1CCC(O)(CO)C1
• InChI: InChI=1S/C27H28F7N3O7S/c28-18-3-6-20(7-4-18)45(43,44)37-19(12-22(39)35-13-23(40)36-10-9-24(41,14-36)15-38)5-1-16-11-17(2-8-21(16)37)25(42,26(29,30)31)27(32,33)34/h2-4,6-8,11,19,38,41-42H,1,5,9-10,12-15H2,(H,35,39)
• InChIKey: ICHMHWHFLQKJPG-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 147.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.59
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide?

The IUPAC name of 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide (CID 122652495) is 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide?

The canonical SMILES for 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide is O=C(CC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1)NCC(=O)N1CCC(O)(CO)C1.

What is the InChIKey of 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide?

The InChIKey is ICHMHWHFLQKJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F7N3O7S/c28-18-3-6-20(7-4-18)45(43,44)37-19(12-22(39)35-13-23(40)36-10-9-24(41,14-36)15-38)5-1-16-11-17(2-8-21(16)37)25(42,26(29,30)31)27(32,33)34/h2-4,6-8,11,19,38,41-42H,1,5,9-10,12-15H2,(H,35,39).

What are the key properties of 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide?

2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 671.59 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-fluorophenyl)sulfonyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-N-[2-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 122652495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).