[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

C21H14F15NO7 — CID 635369

About [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 635369) has the molecular formula C21H14F15NO7 and a molecular weight of 677.31 g/mol. Its IUPAC name is [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

• Compound Name: [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
• PubChem CID: 635369
• Molecular Formula: C21H14F15NO7
• Molecular Weight: 677.31 g/mol
• Exact Mass: 677.05
• IUPAC Name: [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
• SMILES: CC(C)OC(=O)C(Cc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)NC(=O)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C21H14F15NO7/c1-7(2)42-12(38)9(37-13(39)16(22,23)19(28,29)30)5-8-3-4-10(43-14(40)17(24,25)20(31,32)33)11(6-8)44-15(41)18(26,27)21(34,35)36/h3-4,6-7,9H,5H2,1-2H3,(H,37,39)
• InChIKey: GDESYZIQDFJABU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.31
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?

The IUPAC name of [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 635369) is [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.

What is the SMILES notation for [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?

The canonical SMILES for [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is CC(C)OC(=O)C(Cc1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)NC(=O)C(F)(F)C(F)(F)F.

What is the InChIKey of [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?

The InChIKey is GDESYZIQDFJABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F15NO7/c1-7(2)42-12(38)9(37-13(39)16(22,23)19(28,29)30)5-8-3-4-10(43-14(40)17(24,25)20(31,32)33)11(6-8)44-15(41)18(26,27)21(34,35)36/h3-4,6-7,9H,5H2,1-2H3,(H,37,39).

What are the key properties of [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?

[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 677.31 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 635369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).