(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C51H71F3N8O11 — CID 176954144

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176954144) has the molecular formula C51H71F3N8O11 and a molecular weight of 1029.17 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176954144
• Molecular Formula: C51H71F3N8O11
• Molecular Weight: 1029.17 g/mol
• Exact Mass: 1028.52
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1nnc(C(C)C)n1C1CC23CCC(C12)N3CC[C@H](NC(=O)CCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1)c1ccccc1
• InChI: InChI=1S/C51H71F3N8O11/c1-36(2)50-58-56-37(3)62(50)45-33-51-13-9-44(48(45)51)61(51)14-10-43(38-7-5-4-6-8-38)55-46(63)11-16-65-19-22-68-27-28-71-29-30-72-35-40-34-60(59-57-40)15-18-67-21-24-70-26-25-69-23-20-66-17-12-47(64)73-49-41(53)31-39(52)32-42(49)54/h4-8,31-32,34,36,43-45,48H,9-30,33,35H2,1-3H3,(H,55,63)/t43-,44?,45?,48?,51?/m0/s1
• InChIKey: VXIXHCSUYYVOJR-URXLVUNFSA-N
• XLogP: 5.46
• TPSA: 193.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.17
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176954144) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C(C)C)n1C1CC23CCC(C12)N3CC[C@H](NC(=O)CCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1)c1ccccc1.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is VXIXHCSUYYVOJR-URXLVUNFSA-N. The full InChI is InChI=1S/C51H71F3N8O11/c1-36(2)50-58-56-37(3)62(50)45-33-51-13-9-44(48(45)51)61(51)14-10-43(38-7-5-4-6-8-38)55-46(63)11-16-65-19-22-68-27-28-71-29-30-72-35-40-34-60(59-57-40)15-18-67-21-24-70-26-25-69-23-20-66-17-12-47(64)73-49-41(53)31-39(52)32-42(49)54/h4-8,31-32,34,36,43-45,48H,9-30,33,35H2,1-3H3,(H,55,63)/t43-,44?,45?,48?,51?/m0/s1.

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1029.17 g/mol, XLogP of 5.46, 37 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176954144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).