2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide

C15H23F9N4O3 — CID 155185623

About 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide

2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide (PubChem CID 155185623) has the molecular formula C15H23F9N4O3 and a molecular weight of 478.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide
• PubChem CID: 155185623
• Molecular Formula: C15H23F9N4O3
• Molecular Weight: 478.36 g/mol
• Exact Mass: 478.16
• IUPAC Name: 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide
• SMILES: O=C(NCCCNCCCN(CCCNC(O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H23F9N4O3/c16-13(17,18)10(29)26-6-1-4-25-5-2-8-28(12(31)15(22,23)24)9-3-7-27-11(30)14(19,20)21/h11,25,27,30H,1-9H2,(H,26,29)
• InChIKey: TXIFDIYAJUFMMM-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.36
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide (CID 155185623) is 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide is O=C(NCCCNCCCN(CCCNC(O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide?

The InChIKey is TXIFDIYAJUFMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F9N4O3/c16-13(17,18)10(29)26-6-1-4-25-5-2-8-28(12(31)15(22,23)24)9-3-7-27-11(30)14(19,20)21/h11,25,27,30H,1-9H2,(H,26,29).

What are the key properties of 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide?

2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide has a molecular weight of 478.36 g/mol, XLogP of 1.29, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[3-[3-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoro-1-hydroxyethyl)amino]propyl]amino]propylamino]propyl]acetamide is sourced from PubChem (CID 155185623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).