[(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid

C22H23F5N3O5+ — CID 159696763

About [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid

[(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid (PubChem CID 159696763) has the molecular formula C22H23F5N3O5+ and a molecular weight of 504.43 g/mol. Its IUPAC name is [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid
• PubChem CID: 159696763
• Molecular Formula: C22H23F5N3O5+
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.16
• IUPAC Name: [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid
• SMILES: NC(=O)C[C@H]([NH3+])C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H21F2N3O3.C2HF3O2/c21-15-5-2-1-4-13(15)12-7-8-16(22)14(10-12)18(26)6-3-9-25-20(28)17(23)11-19(24)27;3-2(4,5)1(6)7/h1-2,4-5,7-8,10,17H,3,6,9,11,23H2,(H2,24,27)(H,25,28);(H,6,7)/p+1/t17-;/m0./s1
• InChIKey: SNOLKKQKFRIOPQ-LMOVPXPDSA-O
• XLogP: 1.83
• TPSA: 154.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid?

The IUPAC name of [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid (CID 159696763) is [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid is NC(=O)C[C@H]([NH3+])C(=O)NCCCC(=O)c1cc(-c2ccccc2F)ccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid?

The InChIKey is SNOLKKQKFRIOPQ-LMOVPXPDSA-O. The full InChI is InChI=1S/C20H21F2N3O3.C2HF3O2/c21-15-5-2-1-4-13(15)12-7-8-16(22)14(10-12)18(26)6-3-9-25-20(28)17(23)11-19(24)27;3-2(4,5)1(6)7/h1-2,4-5,7-8,10,17H,3,6,9,11,23H2,(H2,24,27)(H,25,28);(H,6,7)/p+1/t17-;/m0./s1.

What are the key properties of [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid?

[(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid has a molecular weight of 504.43 g/mol, XLogP of 1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-amino-1-[[4-[2-fluoro-5-(2-fluorophenyl)phenyl]-4-oxobutyl]amino]-1,4-dioxobutan-2-yl]azanium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159696763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).