(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate

C57H81F3N8O12 — CID 176953888

IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate
SMILESCC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn1)C3)C2)c1ccccc1
InChIInChI=1S/C57H81F3N8O12/c1-42-61-53-41-65(17-15-54(53)68(42)49-38-47-12-13-48(39-49)67(47)18-14-52(62-43(2)69)44-8-4-3-5-9-44)55(70)11-7-6-10-46-40-66(64-63-46)19-21-73-23-25-75-27-29-77-31-33-79-35-34-78-32-30-76-28-26-74-24-22-72-20-16-56(71)80-57-50(59)36-45(58)37-51(57)60/h3-5,8-9,36-37,40,47-49,52H,6-7,10-35,38-39,41H2,1-2H3,(H,62,69)/t47?,48?,49?,52-/m0/s1
InChIKeyGAXAZXBOUCUYCE-XZLVGNGZSA-N
MW1127.31 g/mol
LogP6.06
Rot. Bonds39

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate (PubChem CID 176953888) has the molecular formula C57H81F3N8O12 and a molecular weight of 1127.31 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate.

Molecular Properties

Compound Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate
PubChem CID176953888
Molecular FormulaC57H81F3N8O12
Molecular Weight1127.31 g/mol
Exact Mass1126.59
IUPAC Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate
SMILESCC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn1)C3)C2)c1ccccc1
InChIInChI=1S/C57H81F3N8O12/c1-42-61-53-41-65(17-15-54(53)68(42)49-38-47-12-13-48(39-49)67(47)18-14-52(62-43(2)69)44-8-4-3-5-9-44)55(70)11-7-6-10-46-40-66(64-63-46)19-21-73-23-25-75-27-29-77-31-33-79-35-34-78-32-30-76-28-26-74-24-22-72-20-16-56(71)80-57-50(59)36-45(58)37-51(57)60/h3-5,8-9,36-37,40,47-49,52H,6-7,10-35,38-39,41H2,1-2H3,(H,62,69)/t47?,48?,49?,52-/m0/s1
InChIKeyGAXAZXBOUCUYCE-XZLVGNGZSA-N
XLogP6.06
TPSA201.32 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.31
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

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-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]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-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate?
The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate (CID 176953888) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate.
What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate?
The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate is CC(=O)N[C@@H](CCN1C2CCC1CC(n1c(C)nc3c1CCN(C(=O)CCCCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn1)C3)C2)c1ccccc1.
What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate?
The InChIKey is GAXAZXBOUCUYCE-XZLVGNGZSA-N. The full InChI is InChI=1S/C57H81F3N8O12/c1-42-61-53-41-65(17-15-54(53)68(42)49-38-47-12-13-48(39-49)67(47)18-14-52(62-43(2)69)44-8-4-3-5-9-44)55(70)11-7-6-10-46-40-66(64-63-46)19-21-73-23-25-75-27-29-77-31-33-79-35-34-78-32-30-76-28-26-74-24-22-72-20-16-56(71)80-57-50(59)36-45(58)37-51(57)60/h3-5,8-9,36-37,40,47-49,52H,6-7,10-35,38-39,41H2,1-2H3,(H,62,69)/t47?,48?,49?,52-/m0/s1.
What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate?
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate has a molecular weight of 1127.31 g/mol, XLogP of 6.06, 39 rotatable bonds, 1 hydrogen bond donors, and 18 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-[5-[1-[8-[(3S)-3-acetamido-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-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]propanoate is sourced from PubChem (CID 176953888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).