2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide

C16H16F15N3O3 — CID 600710

About 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide

2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide (PubChem CID 600710) has the molecular formula C16H16F15N3O3 and a molecular weight of 583.29 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide.

Molecular Properties

• Compound Name: 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide
• PubChem CID: 600710
• Molecular Formula: C16H16F15N3O3
• Molecular Weight: 583.29 g/mol
• Exact Mass: 583.10
• IUPAC Name: 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide
• SMILES: O=C(NCCCCN(CCCNC(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C16H16F15N3O3/c17-11(18,14(23,24)25)8(35)32-4-1-2-6-34(10(37)13(21,22)16(29,30)31)7-3-5-33-9(36)12(19,20)15(26,27)28/h1-7H2,(H,32,35)(H,33,36)
• InChIKey: GFDNBHOLOFEQME-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.29
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide?

The IUPAC name of 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide (CID 600710) is 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide.

What is the SMILES notation for 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide?

The canonical SMILES for 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide is O=C(NCCCCN(CCCNC(=O)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.

What is the InChIKey of 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide?

The InChIKey is GFDNBHOLOFEQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F15N3O3/c17-11(18,14(23,24)25)8(35)32-4-1-2-6-34(10(37)13(21,22)16(29,30)31)7-3-5-33-9(36)12(19,20)15(26,27)28/h1-7H2,(H,32,35)(H,33,36).

What are the key properties of 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide?

2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide has a molecular weight of 583.29 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3,3-pentafluoro-N-[4-[2,2,3,3,3-pentafluoropropanoyl-[3-(2,2,3,3,3-pentafluoropropanoylamino)propyl]amino]butyl]propanamide is sourced from PubChem (CID 600710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).