(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C64H96F3N11O12 — CID 176953838

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953838) has the molecular formula C64H96F3N11O12 and a molecular weight of 1268.53 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176953838
• Molecular Formula: C64H96F3N11O12
• Molecular Weight: 1268.53 g/mol
• Exact Mass: 1267.72
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CN(C(=O)CCN2CCN(CCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)CC2)C1)c1ccccc1
• InChI: InChI=1S/C64H96F3N11O12/c1-48(2)63-71-69-49(3)78(63)56-43-54-12-13-55(44-56)77(54)19-14-59(50-9-5-4-6-10-50)68-64(81)51-45-75(46-51)60(79)15-18-74-22-20-73(21-23-74)17-8-7-11-53-47-76(72-70-53)24-26-83-28-30-85-32-34-87-36-38-89-40-39-88-37-35-86-33-31-84-29-27-82-25-16-61(80)90-62-57(66)41-52(65)42-58(62)67/h4-6,9-10,41-42,47-48,51,54-56,59H,7-8,11-40,43-46H2,1-3H3,(H,68,81)/t54?,55?,56?,59-/m0/s1
• InChIKey: CRBGLIICNIIXHF-BBLDJLQLSA-N
• XLogP: 5.75
• TPSA: 220.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1268.53
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953838) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CN(C(=O)CCN2CCN(CCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)CC2)C1)c1ccccc1.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is CRBGLIICNIIXHF-BBLDJLQLSA-N. The full InChI is InChI=1S/C64H96F3N11O12/c1-48(2)63-71-69-49(3)78(63)56-43-54-12-13-55(44-56)77(54)19-14-59(50-9-5-4-6-10-50)68-64(81)51-45-75(46-51)60(79)15-18-74-22-20-73(21-23-74)17-8-7-11-53-47-76(72-70-53)24-26-83-28-30-85-32-34-87-36-38-89-40-39-88-37-35-86-33-31-84-29-27-82-25-16-61(80)90-62-57(66)41-52(65)42-58(62)67/h4-6,9-10,41-42,47-48,51,54-56,59H,7-8,11-40,43-46H2,1-3H3,(H,68,81)/t54?,55?,56?,59-/m0/s1.

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1268.53 g/mol, XLogP of 5.75, 44 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]carbamoyl]azetidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).