(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[4-[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]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C65H98F3N11O12 — CID 176953824

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[4-[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]-4-oxobutyl]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-[4-[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]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953824) has the molecular formula C65H98F3N11O12 and a molecular weight of 1282.56 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[4-[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]-4-oxobutyl]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-[4-[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]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176953824
• Molecular Formula: C65H98F3N11O12
• Molecular Weight: 1282.56 g/mol
• Exact Mass: 1281.73
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[4-[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]-4-oxobutyl]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)CCCN2CCN(CCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)CC2)C1)c1ccccc1
• InChI: InChI=1S/C65H98F3N11O12/c1-49(2)64-72-70-50(3)79(64)57-44-55-14-15-56(45-57)78(55)20-16-60(51-10-5-4-6-11-51)69-65(82)52-46-76(47-52)61(80)13-9-19-75-23-21-74(22-24-75)18-8-7-12-54-48-77(73-71-54)25-27-84-29-31-86-33-35-88-37-39-90-41-40-89-38-36-87-34-32-85-30-28-83-26-17-62(81)91-63-58(67)42-53(66)43-59(63)68/h4-6,10-11,42-43,48-49,52,55-57,60H,7-9,12-41,44-47H2,1-3H3,(H,69,82)/t55?,56?,57?,60-/m0/s1
• InChIKey: UBGUHKCARNWRGW-RIWLVTSPSA-N
• XLogP: 6.14
• TPSA: 220.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.56
LogP ≤ 5	6.14
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-[4-[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]-4-oxobutyl]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-[4-[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]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953824) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[4-[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]-4-oxobutyl]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-[4-[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]-4-oxobutyl]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-[4-[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]-4-oxobutyl]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)CCCN2CCN(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-[4-[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]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is UBGUHKCARNWRGW-RIWLVTSPSA-N. The full InChI is InChI=1S/C65H98F3N11O12/c1-49(2)64-72-70-50(3)79(64)57-44-55-14-15-56(45-57)78(55)20-16-60(51-10-5-4-6-11-51)69-65(82)52-46-76(47-52)61(80)13-9-19-75-23-21-74(22-24-75)18-8-7-12-54-48-77(73-71-54)25-27-84-29-31-86-33-35-88-37-39-90-41-40-89-38-36-87-34-32-85-30-28-83-26-17-62(81)91-63-58(67)42-53(66)43-59(63)68/h4-6,10-11,42-43,48-49,52,55-57,60H,7-9,12-41,44-47H2,1-3H3,(H,69,82)/t55?,56?,57?,60-/m0/s1.

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[4-[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]-4-oxobutyl]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-[4-[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]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1282.56 g/mol, XLogP of 6.14, 45 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-[4-[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]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).