3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

C29H28F4N4O6 — CID 57214281

About 3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (PubChem CID 57214281) has the molecular formula C29H28F4N4O6 and a molecular weight of 604.56 g/mol. Its IUPAC name is 3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 57214281
• Molecular Formula: C29H28F4N4O6
• Molecular Weight: 604.56 g/mol
• Exact Mass: 604.19
• IUPAC Name: 3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3ccc(F)cc3OC(=O)C(F)(F)F)cc2)c1
• InChI: InChI=1S/C29H28F4N4O6/c1-17-10-12-35-24(13-17)34-11-2-3-25(38)36-16-26(39)37-22(15-27(40)41)19-6-4-18(5-7-19)21-9-8-20(30)14-23(21)43-28(42)29(31,32)33/h4-10,12-14,22H,2-3,11,15-16H2,1H3,(H,34,35)(H,36,38)(H,37,39)(H,40,41)
• InChIKey: NXBKDUCTQCYDDN-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	4.30
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-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (CID 57214281) is 3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.

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

The canonical SMILES for 3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)NC(CC(=O)O)c2ccc(-c3ccc(F)cc3OC(=O)C(F)(F)F)cc2)c1.

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

The InChIKey is NXBKDUCTQCYDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O6/c1-17-10-12-35-24(13-17)34-11-2-3-25(38)36-16-26(39)37-22(15-27(40)41)19-6-4-18(5-7-19)21-9-8-20(30)14-23(21)43-28(42)29(31,32)33/h4-10,12-14,22H,2-3,11,15-16H2,1H3,(H,34,35)(H,36,38)(H,37,39)(H,40,41).

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

3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 604.56 g/mol, XLogP of 4.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-fluoro-2-(2,2,2-trifluoroacetyl)oxyphenyl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 57214281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).