2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone

C25H26F4N2O5S — CID 122660478

About 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone

2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 122660478) has the molecular formula C25H26F4N2O5S and a molecular weight of 542.55 g/mol. Its IUPAC name is 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone
• PubChem CID: 122660478
• Molecular Formula: C25H26F4N2O5S
• Molecular Weight: 542.55 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone
• SMILES: CC(O)(c1ccc2c(c1)CC[C@@H](CC(=O)N1CC=CC1CO)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F
• InChI: InChI=1S/C25H26F4N2O5S/c1-24(34,25(27,28)29)17-5-11-22-16(13-17)4-8-19(14-23(33)30-12-2-3-20(30)15-32)31(22)37(35,36)21-9-6-18(26)7-10-21/h2-3,5-7,9-11,13,19-20,32,34H,4,8,12,14-15H2,1H3/t19-,20?,24?/m0/s1
• InChIKey: MHHXXYULIDQHIV-HDJSMCDHSA-N
• XLogP: 3.26
• TPSA: 98.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone?

The IUPAC name of 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone (CID 122660478) is 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone.

What is the SMILES notation for 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone?

The canonical SMILES for 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone is CC(O)(c1ccc2c(c1)CC[C@@H](CC(=O)N1CC=CC1CO)N2S(=O)(=O)c1ccc(F)cc1)C(F)(F)F.

What is the InChIKey of 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone?

The InChIKey is MHHXXYULIDQHIV-HDJSMCDHSA-N. The full InChI is InChI=1S/C25H26F4N2O5S/c1-24(34,25(27,28)29)17-5-11-22-16(13-17)4-8-19(14-23(33)30-12-2-3-20(30)15-32)31(22)37(35,36)21-9-6-18(26)7-10-21/h2-3,5-7,9-11,13,19-20,32,34H,4,8,12,14-15H2,1H3/t19-,20?,24?/m0/s1.

What are the key properties of 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone?

2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 542.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-(4-fluorophenyl)sulfonyl-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]-1-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 122660478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).