(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C65H94F3N11O16 — CID 176953670

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]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-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953670) has the molecular formula C65H94F3N11O16 and a molecular weight of 1342.52 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]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-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176953670
• Molecular Formula: C65H94F3N11O16
• Molecular Weight: 1342.52 g/mol
• Exact Mass: 1341.68
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1nnc(C(C)C)n1C1CC23CCC(C12)N3CC[C@H](NC(=O)Cn1cc(CNC(=O)CCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)cn1)c1ccccc1
• InChI: InChI=1S/C65H94F3N11O16/c1-48(2)64-74-72-49(3)79(64)58-41-65-13-9-57(62(58)65)78(65)14-10-56(51-7-5-4-6-8-51)71-60(81)46-77-44-50(43-70-77)42-69-59(80)11-16-83-19-22-86-35-36-93-37-38-94-47-53-45-76(75-73-53)15-18-85-21-24-88-26-28-90-30-32-92-34-33-91-31-29-89-27-25-87-23-20-84-17-12-61(82)95-63-54(67)39-52(66)40-55(63)68/h4-8,39-40,43-45,48,56-58,62H,9-38,41-42,46-47H2,1-3H3,(H,69,80)(H,71,81)/t56-,57?,58?,62?,65?/m0/s1
• InChIKey: OYUAKANMIDZASR-TWDJURDYSA-N
• XLogP: 5.04
• TPSA: 277.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 53
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]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-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953670) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]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-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]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-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C(C)C)n1C1CC23CCC(C12)N3CC[C@H](NC(=O)Cn1cc(CNC(=O)CCOCCOCCOCCOCc2cn(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-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is OYUAKANMIDZASR-TWDJURDYSA-N. The full InChI is InChI=1S/C65H94F3N11O16/c1-48(2)64-74-72-49(3)79(64)58-41-65-13-9-57(62(58)65)78(65)14-10-56(51-7-5-4-6-8-51)71-60(81)46-77-44-50(43-70-77)42-69-59(80)11-16-83-19-22-86-35-36-93-37-38-94-47-53-45-76(75-73-53)15-18-85-21-24-88-26-28-90-30-32-92-34-33-91-31-29-89-27-25-87-23-20-84-17-12-61(82)95-63-54(67)39-52(66)40-55(63)68/h4-8,39-40,43-45,48,56-58,62H,9-38,41-42,46-47H2,1-3H3,(H,69,80)(H,71,81)/t56-,57?,58?,62?,65?/m0/s1.

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]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-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1342.52 g/mol, XLogP of 5.04, 53 rotatable bonds, 2 hydrogen bond donors, and 25 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-[2-[2-[2-[3-[[1-[2-[[(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]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).