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

C64H94F3N11O16 — CID 176953756

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(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]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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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 176953756) has the molecular formula C64H94F3N11O16 and a molecular weight of 1330.51 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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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: 176953756
• Molecular Formula: C64H94F3N11O16
• Molecular Weight: 1330.51 g/mol
• Exact Mass: 1329.68
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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)n1C1CC2CCC1N2CC[C@H](NC(=O)Cn1cc(CNC(=O)CCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)cn1)c1ccccc1
• InChI: InChI=1S/C64H94F3N11O16/c1-48(2)64-73-71-49(3)78(64)59-41-54-9-10-58(59)77(54)14-11-57(51-7-5-4-6-8-51)70-61(80)46-76-44-50(43-69-76)42-68-60(79)12-16-82-19-22-85-35-36-92-37-38-93-47-53-45-75(74-72-53)15-18-84-21-24-87-26-28-89-30-32-91-34-33-90-31-29-88-27-25-86-23-20-83-17-13-62(81)94-63-55(66)39-52(65)40-56(63)67/h4-8,39-40,43-45,48,54,57-59H,9-38,41-42,46-47H2,1-3H3,(H,68,79)(H,70,80)/t54?,57-,58?,59?/m0/s1
• InChIKey: QXOORSIQUZTHLO-JRGHPTKNSA-N
• XLogP: 5.04
• TPSA: 277.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 53
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.51
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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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 176953756) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(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]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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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)n1C1CC2CCC1N2CC[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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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 QXOORSIQUZTHLO-JRGHPTKNSA-N. The full InChI is InChI=1S/C64H94F3N11O16/c1-48(2)64-73-71-49(3)78(64)59-41-54-9-10-58(59)77(54)14-11-57(51-7-5-4-6-8-51)70-61(80)46-76-44-50(43-69-76)42-68-60(79)12-16-82-19-22-85-35-36-92-37-38-93-47-53-45-75(74-72-53)15-18-84-21-24-87-26-28-89-30-32-91-34-33-90-31-29-88-27-25-86-23-20-83-17-13-62(81)94-63-55(66)39-52(65)40-56(63)67/h4-8,39-40,43-45,48,54,57-59H,9-38,41-42,46-47H2,1-3H3,(H,68,79)(H,70,80)/t54?,57-,58?,59?/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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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 1330.51 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-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-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 176953756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).