(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C60H86F3N11O12 — CID 176953798

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]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-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953798) has the molecular formula C60H86F3N11O12 and a molecular weight of 1210.41 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]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-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176953798
• Molecular Formula: C60H86F3N11O12
• Molecular Weight: 1210.41 g/mol
• Exact Mass: 1209.64
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1cc(CNC(=O)CCCCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)cn1)c1ccccc1
• InChI: InChI=1S/C60H86F3N11O12/c1-44(2)60-69-67-45(3)74(60)52-37-50-13-14-51(38-52)73(50)17-15-55(47-9-5-4-6-10-47)66-57(76)43-72-41-46(40-65-72)39-64-56(75)12-8-7-11-49-42-71(70-68-49)18-20-79-22-24-81-26-28-83-30-32-85-34-33-84-31-29-82-27-25-80-23-21-78-19-16-58(77)86-59-53(62)35-48(61)36-54(59)63/h4-6,9-10,35-36,40-42,44,50-52,55H,7-8,11-34,37-39,43H2,1-3H3,(H,64,75)(H,66,76)/t50?,51?,52?,55-/m0/s1
• InChIKey: PORJGJZTOMDADB-FDPAIHKXSA-N
• XLogP: 6.19
• TPSA: 240.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 44
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.41
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
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-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]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-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953798) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]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-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]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-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)Cn1cc(CNC(=O)CCCCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)cn1)c1ccccc1.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is PORJGJZTOMDADB-FDPAIHKXSA-N. The full InChI is InChI=1S/C60H86F3N11O12/c1-44(2)60-69-67-45(3)74(60)52-37-50-13-14-51(38-52)73(50)17-15-55(47-9-5-4-6-10-47)66-57(76)43-72-41-46(40-65-72)39-64-56(75)12-8-7-11-49-42-71(70-68-49)18-20-79-22-24-81-26-28-83-30-32-85-34-33-84-31-29-82-27-25-80-23-21-78-19-16-58(77)86-59-53(62)35-48(61)36-54(59)63/h4-6,9-10,35-36,40-42,44,50-52,55H,7-8,11-34,37-39,43H2,1-3H3,(H,64,75)(H,66,76)/t50?,51?,52?,55-/m0/s1.

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]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-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1210.41 g/mol, XLogP of 6.19, 44 rotatable bonds, 2 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-[5-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).