(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C65H95F3N8O16 — CID 176953673

IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(=O)N[C@@H](CCN1C2CCC23C1CC3n1c(C)nc2c1CCN(C(=O)CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn1)C2)c1ccccc1
InChIInChI=1S/C65H95F3N8O16/c1-49-69-57-48-73(17-14-58(57)76(49)61-46-60-65(61)16-12-59(65)75(60)18-13-56(70-50(2)77)51-8-4-3-5-9-51)62(78)11-7-6-10-53-47-74(72-71-53)19-21-81-23-25-83-27-29-85-31-33-87-35-37-89-39-41-91-43-42-90-40-38-88-36-34-86-32-30-84-28-26-82-24-22-80-20-15-63(79)92-64-54(67)44-52(66)45-55(64)68/h3-5,8-9,44-45,47,56,59-61H,6-7,10-43,46,48H2,1-2H3,(H,70,77)/t56-,59?,60?,61?,65?/m0/s1
InChIKeyILWOUWXXNUTQHC-HNEHWSFCSA-N
MW1301.51 g/mol
LogP5.74
Rot. Bonds51

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953673) has the molecular formula C65H95F3N8O16 and a molecular weight of 1301.51 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176953673
Molecular FormulaC65H95F3N8O16
Molecular Weight1301.51 g/mol
Exact Mass1300.68
IUPAC Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCC(=O)N[C@@H](CCN1C2CCC23C1CC3n1c(C)nc2c1CCN(C(=O)CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn1)C2)c1ccccc1
InChIInChI=1S/C65H95F3N8O16/c1-49-69-57-48-73(17-14-58(57)76(49)61-46-60-65(61)16-12-59(65)75(60)18-13-56(70-50(2)77)51-8-4-3-5-9-51)62(78)11-7-6-10-53-47-74(72-71-53)19-21-81-23-25-83-27-29-85-31-33-87-35-37-89-39-41-91-43-42-90-40-38-88-36-34-86-32-30-84-28-26-82-24-22-80-20-15-63(79)92-64-54(67)44-52(66)45-55(64)68/h3-5,8-9,44-45,47,56,59-61H,6-7,10-43,46,48H2,1-2H3,(H,70,77)/t56-,59?,60?,61?,65?/m0/s1
InChIKeyILWOUWXXNUTQHC-HNEHWSFCSA-N
XLogP5.74
TPSA238.24 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds51
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953673) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]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-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CC(=O)N[C@@H](CCN1C2CCC23C1CC3n1c(C)nc2c1CCN(C(=O)CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn1)C2)c1ccccc1.
What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is ILWOUWXXNUTQHC-HNEHWSFCSA-N. The full InChI is InChI=1S/C65H95F3N8O16/c1-49-69-57-48-73(17-14-58(57)76(49)61-46-60-65(61)16-12-59(65)75(60)18-13-56(70-50(2)77)51-8-4-3-5-9-51)62(78)11-7-6-10-53-47-74(72-71-53)19-21-81-23-25-83-27-29-85-31-33-87-35-37-89-39-41-91-43-42-90-40-38-88-36-34-86-32-30-84-28-26-82-24-22-80-20-15-63(79)92-64-54(67)44-52(66)45-55(64)68/h3-5,8-9,44-45,47,56,59-61H,6-7,10-43,46,48H2,1-2H3,(H,70,77)/t56-,59?,60?,61?,65?/m0/s1.
What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1301.51 g/mol, XLogP of 5.74, 51 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-[2-[2-[2-[2-[4-[5-[1-[5-[(3S)-3-acetamido-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]-5-oxopentyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).