(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C64H88F5N11O12 — CID 176953757

IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(C2CN(c3ncc(OCCCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)cn3)C2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C64H88F5N11O12/c1-46-73-75-61(80(46)54-39-52-10-11-53(40-54)79(52)18-14-58(47-7-3-2-4-8-47)72-62(82)48-12-16-64(68,69)17-13-48)49-43-77(44-49)63-70-41-55(42-71-63)91-20-6-5-9-51-45-78(76-74-51)19-22-84-24-26-86-28-30-88-32-34-90-36-35-89-33-31-87-29-27-85-25-23-83-21-15-59(81)92-60-56(66)37-50(65)38-57(60)67/h2-4,7-8,37-38,41-42,45,48-49,52-54,58H,5-6,9-36,39-40,43-44H2,1H3,(H,72,82)/t52?,53?,54?,58-/m0/s1
InChIKeyAWUQWROCBIJLRJ-SAJWYPSKSA-N
MW1298.46 g/mol
LogP7.76
Rot. Bonds43

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]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-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953757) has the molecular formula C64H88F5N11O12 and a molecular weight of 1298.46 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]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-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176953757
Molecular FormulaC64H88F5N11O12
Molecular Weight1298.46 g/mol
Exact Mass1297.65
IUPAC Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(C2CN(c3ncc(OCCCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)cn3)C2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C64H88F5N11O12/c1-46-73-75-61(80(46)54-39-52-10-11-53(40-54)79(52)18-14-58(47-7-3-2-4-8-47)72-62(82)48-12-16-64(68,69)17-13-48)49-43-77(44-49)63-70-41-55(42-71-63)91-20-6-5-9-51-45-78(76-74-51)19-22-84-24-26-86-28-30-88-32-34-90-36-35-89-33-31-87-29-27-85-25-23-83-21-15-59(81)92-60-56(66)37-50(65)38-57(60)67/h2-4,7-8,37-38,41-42,45,48-49,52-54,58H,5-6,9-36,39-40,43-44H2,1H3,(H,72,82)/t52?,53?,54?,58-/m0/s1
InChIKeyAWUQWROCBIJLRJ-SAJWYPSKSA-N
XLogP7.76
TPSA232.15 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds43
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001298.46
LogP ≤ 57.76
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-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]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-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]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-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953757) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]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-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]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-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C2CN(c3ncc(OCCCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)cn3)C2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is AWUQWROCBIJLRJ-SAJWYPSKSA-N. The full InChI is InChI=1S/C64H88F5N11O12/c1-46-73-75-61(80(46)54-39-52-10-11-53(40-54)79(52)18-14-58(47-7-3-2-4-8-47)72-62(82)48-12-16-64(68,69)17-13-48)49-43-77(44-49)63-70-41-55(42-71-63)91-20-6-5-9-51-45-78(76-74-51)19-22-84-24-26-86-28-30-88-32-34-90-36-35-89-33-31-87-29-27-85-25-23-83-21-15-59(81)92-60-56(66)37-50(65)38-57(60)67/h2-4,7-8,37-38,41-42,45,48-49,52-54,58H,5-6,9-36,39-40,43-44H2,1H3,(H,72,82)/t52?,53?,54?,58-/m0/s1.
What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]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-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1298.46 g/mol, XLogP of 7.76, 43 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-[4-[2-[3-[4-[8-[(3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidin-5-yl]oxybutyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).