(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C66H90F3N9O13 — CID 176953674

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953674) has the molecular formula C66H90F3N9O13 and a molecular weight of 1274.49 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176953674
• Molecular Formula: C66H90F3N9O13
• Molecular Weight: 1274.49 g/mol
• Exact Mass: 1273.66
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1nnc(C2CC(OCc3ccccc3)C2)n1C1CC2CCC(C1)N2CC[C@H](CNC(=O)C1CCCN(C(=O)CCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)C1)c1ccccc1
• InChI: InChI=1S/C66H90F3N9O13/c1-48-71-73-65(53-37-59(38-53)90-46-49-9-4-2-5-10-49)78(48)58-41-56-14-15-57(42-58)77(56)20-16-51(50-11-6-3-7-12-50)43-70-66(81)52-13-8-19-75(44-52)62(79)17-22-82-25-28-85-33-34-88-35-36-89-47-55-45-76(74-72-55)21-24-84-27-30-87-32-31-86-29-26-83-23-18-63(80)91-64-60(68)39-54(67)40-61(64)69/h2-7,9-12,39-40,45,51-53,56-59H,8,13-38,41-44,46-47H2,1H3,(H,70,81)/t51-,52?,53?,56?,57?,58?,59?/m1/s1
• InChIKey: SIOKDAYZKYYGKU-XISLEXDVSA-N
• XLogP: 7.47
• TPSA: 223.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.49
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953674) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C2CC(OCc3ccccc3)C2)n1C1CC2CCC(C1)N2CC[C@H](CNC(=O)C1CCCN(C(=O)CCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)C1)c1ccccc1.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is SIOKDAYZKYYGKU-XISLEXDVSA-N. The full InChI is InChI=1S/C66H90F3N9O13/c1-48-71-73-65(53-37-59(38-53)90-46-49-9-4-2-5-10-49)78(48)58-41-56-14-15-57(42-58)77(56)20-16-51(50-11-6-3-7-12-50)43-70-66(81)52-13-8-19-75(44-52)62(79)17-22-82-25-28-85-33-34-88-35-36-89-47-55-45-76(74-72-55)21-24-84-27-30-87-32-31-86-29-26-83-23-18-63(80)91-64-60(68)39-54(67)40-61(64)69/h2-7,9-12,39-40,45,51-53,56-59H,8,13-38,41-44,46-47H2,1H3,(H,70,81)/t51-,52?,53?,56?,57?,58?,59?/m1/s1.

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1274.49 g/mol, XLogP of 7.47, 42 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[[(2S)-4-[3-[3-methyl-5-(3-phenylmethoxycyclobutyl)-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-phenylbutyl]carbamoyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).