2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide

C23H26F4N2O2 — CID 145374522

About 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide

2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide (PubChem CID 145374522) has the molecular formula C23H26F4N2O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide
• PubChem CID: 145374522
• Molecular Formula: C23H26F4N2O2
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.19
• IUPAC Name: 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide
• SMILES: C=C/C(F)=C(C[C@H]1COC(C(NC(=O)c2c(F)cccc2F)[C@@H](C)CC)=N1)\C(F)=C/C
• InChI: InChI=1S/C23H26F4N2O2/c1-5-13(4)21(29-22(30)20-18(26)9-8-10-19(20)27)23-28-14(12-31-23)11-15(16(24)6-2)17(25)7-3/h6-10,13-14,21H,2,5,11-12H2,1,3-4H3,(H,29,30)/b16-15+,17-7+/t13-,14-,21?/m0/s1
• InChIKey: AKESEYKTRQGAGG-JRKAQMMYSA-N
• XLogP: 5.58
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide?

The IUPAC name of 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide (CID 145374522) is 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide.

What is the SMILES notation for 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide?

The canonical SMILES for 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide is C=C/C(F)=C(C[C@H]1COC(C(NC(=O)c2c(F)cccc2F)[C@@H](C)CC)=N1)\C(F)=C/C.

What is the InChIKey of 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide?

The InChIKey is AKESEYKTRQGAGG-JRKAQMMYSA-N. The full InChI is InChI=1S/C23H26F4N2O2/c1-5-13(4)21(29-22(30)20-18(26)9-8-10-19(20)27)23-28-14(12-31-23)11-15(16(24)6-2)17(25)7-3/h6-10,13-14,21H,2,5,11-12H2,1,3-4H3,(H,29,30)/b16-15+,17-7+/t13-,14-,21?/m0/s1.

What are the key properties of 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide?

2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide has a molecular weight of 438.47 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[(2S)-1-[(4S)-4-[(2E)-3-fluoro-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylbutyl]benzamide is sourced from PubChem (CID 145374522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).