3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid

C28H27F3N4O6 — CID 57313113

About 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid

3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid (PubChem CID 57313113) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 57313113
• Molecular Formula: C28H27F3N4O6
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.19
• IUPAC Name: 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)c(OC(=O)C(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N4O6/c29-28(30,31)27(40)41-22-15-19(11-12-20(22)18-7-2-1-3-8-18)21(16-26(38)39)35-25(37)17-34-24(36)10-6-14-33-23-9-4-5-13-32-23/h1-5,7-9,11-13,15,21H,6,10,14,16-17H2,(H,32,33)(H,34,36)(H,35,37)(H,38,39)
• InChIKey: XJPHQYRCCZKHST-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid (CID 57313113) is 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)c(OC(=O)C(F)(F)F)c1.

What is the InChIKey of 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?

The InChIKey is XJPHQYRCCZKHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c29-28(30,31)27(40)41-22-15-19(11-12-20(22)18-7-2-1-3-8-18)21(16-26(38)39)35-25(37)17-34-24(36)10-6-14-33-23-9-4-5-13-32-23/h1-5,7-9,11-13,15,21H,6,10,14,16-17H2,(H,32,33)(H,34,36)(H,35,37)(H,38,39).

What are the key properties of 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?

3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 572.54 g/mol, XLogP of 3.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-phenyl-3-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 57313113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).