(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C65H98F3N9O15 — CID 176953763

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]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-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953763) has the molecular formula C65H98F3N9O15 and a molecular weight of 1302.54 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]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-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176953763
• Molecular Formula: C65H98F3N9O15
• Molecular Weight: 1302.54 g/mol
• Exact Mass: 1301.71
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)CC3CCN(CCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)CC3)c3ccccc3)C3CCC321
• InChI: InChI=1S/C65H98F3N9O15/c1-49(2)64-72-70-50(3)77(64)60-46-59-65(60)14-9-58(65)76(59)17-12-57(52-7-5-4-6-8-52)69-61(78)43-51-10-15-74(16-11-51)18-21-81-24-27-84-39-40-90-41-42-91-48-54-47-75(73-71-54)19-22-82-25-28-85-30-32-87-34-36-89-38-37-88-35-33-86-31-29-83-26-23-80-20-13-62(79)92-63-55(67)44-53(66)45-56(63)68/h4-8,44-45,47,49,51,57-60H,9-43,46,48H2,1-3H3,(H,69,78)/t57-,58?,59?,60?,65?/m0/s1
• InChIKey: ZSWYLPYWXLNQAH-PGFNBJRSSA-N
• XLogP: 6.24
• TPSA: 234.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.54
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

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-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]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-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953763) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]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-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]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-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)CC3CCN(CCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)CC3)c3ccccc3)C3CCC321.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is ZSWYLPYWXLNQAH-PGFNBJRSSA-N. The full InChI is InChI=1S/C65H98F3N9O15/c1-49(2)64-72-70-50(3)77(64)60-46-59-65(60)14-9-58(65)76(59)17-12-57(52-7-5-4-6-8-52)69-61(78)43-51-10-15-74(16-11-51)18-21-81-24-27-84-39-40-90-41-42-91-48-54-47-75(73-71-54)19-22-82-25-28-85-30-32-87-34-36-89-38-37-88-35-33-86-31-29-83-26-23-80-20-13-62(79)92-63-55(67)44-53(66)45-56(63)68/h4-8,44-45,47,49,51,57-60H,9-43,46,48H2,1-3H3,(H,69,78)/t57-,58?,59?,60?,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-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]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-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1302.54 g/mol, XLogP of 6.24, 51 rotatable bonds, 1 hydrogen bond donors, and 23 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-[2-[4-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]amino]-2-oxoethyl]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).