(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C59H89F3N8O15 — CID 176953812

IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1)c1ccccc1
InChIInChI=1S/C59H89F3N8O15/c1-45(2)59-66-64-46(3)70(59)52-41-50-9-10-51(42-52)69(50)14-11-55(47-7-5-4-6-8-47)63-56(71)12-16-73-19-22-76-35-36-83-37-38-84-44-49-43-68(67-65-49)15-18-75-21-24-78-26-28-80-30-32-82-34-33-81-31-29-79-27-25-77-23-20-74-17-13-57(72)85-58-53(61)39-48(60)40-54(58)62/h4-8,39-40,43,45,50-52,55H,9-38,41-42,44H2,1-3H3,(H,63,71)/t50?,51?,52?,55-/m0/s1
InChIKeyQLNXCXUFWHYOHB-FDPAIHKXSA-N
MW1207.40 g/mol
LogP5.92
Rot. Bonds49

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-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-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953812) has the molecular formula C59H89F3N8O15 and a molecular weight of 1207.40 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-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-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176953812
Molecular FormulaC59H89F3N8O15
Molecular Weight1207.40 g/mol
Exact Mass1206.64
IUPAC Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1)c1ccccc1
InChIInChI=1S/C59H89F3N8O15/c1-45(2)59-66-64-46(3)70(59)52-41-50-9-10-51(42-52)69(50)14-11-55(47-7-5-4-6-8-47)63-56(71)12-16-73-19-22-76-35-36-83-37-38-84-44-49-43-68(67-65-49)15-18-75-21-24-78-26-28-80-30-32-82-34-33-81-31-29-79-27-25-77-23-20-74-17-13-57(72)85-58-53(61)39-48(60)40-54(58)62/h4-8,39-40,43,45,50-52,55H,9-38,41-42,44H2,1-3H3,(H,63,71)/t50?,51?,52?,55-/m0/s1
InChIKeyQLNXCXUFWHYOHB-FDPAIHKXSA-N
XLogP5.92
TPSA230.82 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds49
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.40
LogP ≤ 55.92
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-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]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-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-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-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953812) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-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-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-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-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)CCOCCOCCOCCOCc1cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc2c(F)cc(F)cc2F)nn1)c1ccccc1.
What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is QLNXCXUFWHYOHB-FDPAIHKXSA-N. The full InChI is InChI=1S/C59H89F3N8O15/c1-45(2)59-66-64-46(3)70(59)52-41-50-9-10-51(42-52)69(50)14-11-55(47-7-5-4-6-8-47)63-56(71)12-16-73-19-22-76-35-36-83-37-38-84-44-49-43-68(67-65-49)15-18-75-21-24-78-26-28-80-30-32-82-34-33-81-31-29-79-27-25-77-23-20-74-17-13-57(72)85-58-53(61)39-48(60)40-54(58)62/h4-8,39-40,43,45,50-52,55H,9-38,41-42,44H2,1-3H3,(H,63,71)/t50?,51?,52?,55-/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-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-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-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1207.40 g/mol, XLogP of 5.92, 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-[[(1S)-3-[3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).