ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid

C22H45F3N4O3 — CID 143178047

About ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid

ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid (PubChem CID 143178047) has the molecular formula C22H45F3N4O3 and a molecular weight of 470.62 g/mol. Its IUPAC name is ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid
• PubChem CID: 143178047
• Molecular Formula: C22H45F3N4O3
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.34
• IUPAC Name: ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid
• SMILES: CC.CN(CCCCN(C)CCCNC(=O)C(F)(F)F)CCCCN(C)CCCC(=O)O
• InChI: InChI=1S/C20H39F3N4O3.C2H6/c1-25(12-4-6-14-26(2)16-8-10-18(28)29)13-5-7-15-27(3)17-9-11-24-19(30)20(21,22)23;1-2/h4-17H2,1-3H3,(H,24,30)(H,28,29);1-2H3
• InChIKey: VLXCPDKKUKGBIZ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid?

The IUPAC name of ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid (CID 143178047) is ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid.

What is the SMILES notation for ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid?

The canonical SMILES for ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid is CC.CN(CCCCN(C)CCCNC(=O)C(F)(F)F)CCCCN(C)CCCC(=O)O.

What is the InChIKey of ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid?

The InChIKey is VLXCPDKKUKGBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F3N4O3.C2H6/c1-25(12-4-6-14-26(2)16-8-10-18(28)29)13-5-7-15-27(3)17-9-11-24-19(30)20(21,22)23;1-2/h4-17H2,1-3H3,(H,24,30)(H,28,29);1-2H3.

What are the key properties of ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid?

ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid has a molecular weight of 470.62 g/mol, XLogP of 3.30, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[methyl-[4-[methyl-[4-[methyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]amino]butyl]amino]butanoic acid is sourced from PubChem (CID 143178047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).