(2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate

C28H27F3N4O6 — CID 87900793

About (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate

(2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate (PubChem CID 87900793) has the molecular formula C28H27F3N4O6 and a molecular weight of 572.54 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate
• PubChem CID: 87900793
• Molecular Formula: C28H27F3N4O6
• Molecular Weight: 572.54 g/mol
• Exact Mass: 572.19
• IUPAC Name: (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate
• SMILES: Cc1ccc(-c2ccc(C(CC(=O)OC(=O)C(F)(F)F)NC(=O)CNC(=O)OCCNc3ccccn3)cc2)cc1
• InChI: InChI=1S/C28H27F3N4O6/c1-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22(16-25(37)41-26(38)28(29,30)31)35-24(36)17-34-27(39)40-15-14-33-23-4-2-3-13-32-23/h2-13,22H,14-17H2,1H3,(H,32,33)(H,34,39)(H,35,36)
• InChIKey: JGWDTFKEFKYEOB-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 135.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate (CID 87900793) is (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate is Cc1ccc(-c2ccc(C(CC(=O)OC(=O)C(F)(F)F)NC(=O)CNC(=O)OCCNc3ccccn3)cc2)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate?

The InChIKey is JGWDTFKEFKYEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O6/c1-18-5-7-19(8-6-18)20-9-11-21(12-10-20)22(16-25(37)41-26(38)28(29,30)31)35-24(36)17-34-27(39)40-15-14-33-23-4-2-3-13-32-23/h2-13,22H,14-17H2,1H3,(H,32,33)(H,34,39)(H,35,36).

What are the key properties of (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate?

(2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate has a molecular weight of 572.54 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 3-[4-(4-methylphenyl)phenyl]-3-[[2-[2-(pyridin-2-ylamino)ethoxycarbonylamino]acetyl]amino]propanoate is sourced from PubChem (CID 87900793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).