(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C65H98F3N11O12 — CID 176954388

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176954388) 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-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176954388
• 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-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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)n1C1CC2CCC1N2CC[C@H](NC(=O)C1CCN(C(=O)CCN2CCN(CCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)CC2)CC1)c1ccccc1
• InChI: InChI=1S/C65H98F3N11O12/c1-49(2)64-72-70-50(3)79(64)60-47-55-12-13-59(60)78(55)23-16-58(51-9-5-4-6-10-51)69-65(82)52-14-21-76(22-15-52)61(80)17-20-75-26-24-74(25-27-75)19-8-7-11-54-48-77(73-71-54)28-30-84-32-34-86-36-38-88-40-42-90-44-43-89-41-39-87-37-35-85-33-31-83-29-18-62(81)91-63-56(67)45-53(66)46-57(63)68/h4-6,9-10,45-46,48-49,52,55,58-60H,7-8,11-44,47H2,1-3H3,(H,69,82)/t55?,58-,59?,60?/m0/s1
• InChIKey: ZBXULUPNKWFPAE-ALZNEDRLSA-N
• XLogP: 6.14
• TPSA: 220.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• 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-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176954388) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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)n1C1CC2CCC1N2CC[C@H](NC(=O)C1CCN(C(=O)CCN2CCN(CCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)CC2)CC1)c1ccccc1.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is ZBXULUPNKWFPAE-ALZNEDRLSA-N. The full InChI is InChI=1S/C65H98F3N11O12/c1-49(2)64-72-70-50(3)79(64)60-47-55-12-13-59(60)78(55)23-16-58(51-9-5-4-6-10-51)69-65(82)52-14-21-76(22-15-52)61(80)17-20-75-26-24-74(25-27-75)19-8-7-11-54-48-77(73-71-54)28-30-84-32-34-86-36-38-88-40-42-90-44-43-89-41-39-87-37-35-85-33-31-83-29-18-62(81)91-63-56(67)45-53(66)46-57(63)68/h4-6,9-10,45-46,48-49,52,55,58-60H,7-8,11-44,47H2,1-3H3,(H,69,82)/t55?,58-,59?,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-[3-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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 1282.56 g/mol, XLogP of 6.14, 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-[4-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]carbamoyl]piperidin-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 176954388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).