5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

C27H33F2NO4S — CID 118160197

About 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (PubChem CID 118160197) has the molecular formula C27H33F2NO4S and a molecular weight of 505.63 g/mol. Its IUPAC name is 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• PubChem CID: 118160197
• Molecular Formula: C27H33F2NO4S
• Molecular Weight: 505.63 g/mol
• Exact Mass: 505.21
• IUPAC Name: 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
• SMILES: C[C@@H](CCCCc1ccccc1)[C@@H](O)/C=C/C1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1
• InChI: InChI=1S/C27H33F2NO4S/c1-19(8-5-6-11-20-9-3-2-4-10-20)23(31)15-13-21-18-27(28,29)26(34)30(21)17-7-12-22-14-16-24(35-22)25(32)33/h2-4,9-10,13-16,19,21,23,31H,5-8,11-12,17-18H2,1H3,(H,32,33)/b15-13+/t19-,21?,23-/m0/s1
• InChIKey: WQNDXGHRPMQDFT-BCMWXKRISA-N
• XLogP: 5.58
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The IUPAC name of 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid (CID 118160197) is 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The canonical SMILES for 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is C[C@@H](CCCCc1ccccc1)[C@@H](O)/C=C/C1CC(F)(F)C(=O)N1CCCc1ccc(C(=O)O)s1.

What is the InChIKey of 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

The InChIKey is WQNDXGHRPMQDFT-BCMWXKRISA-N. The full InChI is InChI=1S/C27H33F2NO4S/c1-19(8-5-6-11-20-9-3-2-4-10-20)23(31)15-13-21-18-27(28,29)26(34)30(21)17-7-12-22-14-16-24(35-22)25(32)33/h2-4,9-10,13-16,19,21,23,31H,5-8,11-12,17-18H2,1H3,(H,32,33)/b15-13+/t19-,21?,23-/m0/s1.

What are the key properties of 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid?

5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid has a molecular weight of 505.63 g/mol, XLogP of 5.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3,3-difluoro-5-[(E,3R,4S)-3-hydroxy-4-methyl-8-phenyloct-1-enyl]-2-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 118160197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).