(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[1-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C66H95F3N8O16 — CID 176953975

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[1-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953975) has the molecular formula C66H95F3N8O16 and a molecular weight of 1313.52 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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176953975
• Molecular Formula: C66H95F3N8O16
• Molecular Weight: 1313.52 g/mol
• Exact Mass: 1312.68
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[1-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1nc2c(n1C1CC3N(CC[C@H](NC(=O)C4CCCC4)c4ccccc4)C4CCC431)CCN(C(=O)CCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn1)C2
• InChI: InChI=1S/C66H95F3N8O16/c1-49-70-57-47-74(17-13-58(57)77(49)61-45-60-66(61)16-11-59(66)76(60)18-12-56(50-7-3-2-4-8-50)71-65(80)51-9-5-6-10-51)62(78)14-20-81-23-26-84-39-40-91-41-42-92-48-53-46-75(73-72-53)19-22-83-25-28-86-30-32-88-34-36-90-38-37-89-35-33-87-31-29-85-27-24-82-21-15-63(79)93-64-54(68)43-52(67)44-55(64)69/h2-4,7-8,43-44,46,51,56,59-61H,5-6,9-42,45,47-48H2,1H3,(H,71,80)/t56-,59?,60?,61?,66?/m0/s1
• InChIKey: VGHADSFYZMXZGT-HZVYHHATSA-N
• XLogP: 6.09
• TPSA: 238.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 49
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1313.52
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953975) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[1-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nc2c(n1C1CC3N(CC[C@H](NC(=O)C4CCCC4)c4ccccc4)C4CCC431)CCN(C(=O)CCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn1)C2.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[1-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is VGHADSFYZMXZGT-HZVYHHATSA-N. The full InChI is InChI=1S/C66H95F3N8O16/c1-49-70-57-47-74(17-13-58(57)77(49)61-45-60-66(61)16-11-59(66)76(60)18-12-56(50-7-3-2-4-8-50)71-65(80)51-9-5-6-10-51)62(78)14-20-81-23-26-84-39-40-91-41-42-92-48-53-46-75(73-72-53)19-22-83-25-28-86-30-32-88-34-36-90-38-37-89-35-33-87-31-29-85-27-24-82-21-15-63(79)93-64-54(68)43-52(67)44-55(64)69/h2-4,7-8,43-44,46,51,56,59-61H,5-6,9-42,45,47-48H2,1H3,(H,71,80)/t56-,59?,60?,61?,66?/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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1313.52 g/mol, XLogP of 6.09, 49 rotatable bonds, 1 hydrogen bond donors, and 22 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-[5-[(3S)-3-(cyclopentanecarbonylamino)-3-phenylpropyl]-5-azatricyclo[4.2.0.01,4]octan-2-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).