(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C63H85F5N8O12 — CID 176953726

IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(-c2ccc(OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)cc2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C63H85F5N8O12/c1-46-70-72-61(76(46)54-43-52-12-13-53(44-54)75(52)22-18-58(47-7-3-2-4-8-47)69-62(78)49-16-20-63(67,68)21-17-49)48-10-14-55(15-11-48)87-24-6-5-9-51-45-74(73-71-51)23-26-80-28-30-82-32-34-84-36-38-86-40-39-85-37-35-83-33-31-81-29-27-79-25-19-59(77)88-60-56(65)41-50(64)42-57(60)66/h2-4,7-8,10-11,14-15,41-42,45,49,52-54,58H,5-6,9,12-13,16-40,43-44H2,1H3,(H,69,78)/t52?,53?,54?,58-/m0/s1
InChIKeyCNLWBGMYPSATBH-SAJWYPSKSA-N
MW1241.41 g/mol
LogP9.03
Rot. Bonds42

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[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]phenoxy]butyl]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-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953726) has the molecular formula C63H85F5N8O12 and a molecular weight of 1241.41 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[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]phenoxy]butyl]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-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176953726
Molecular FormulaC63H85F5N8O12
Molecular Weight1241.41 g/mol
Exact Mass1240.62
IUPAC Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(-c2ccc(OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)cc2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C63H85F5N8O12/c1-46-70-72-61(76(46)54-43-52-12-13-53(44-54)75(52)22-18-58(47-7-3-2-4-8-47)69-62(78)49-16-20-63(67,68)21-17-49)48-10-14-55(15-11-48)87-24-6-5-9-51-45-74(73-71-51)23-26-80-28-30-82-32-34-84-36-38-86-40-39-85-37-35-83-33-31-81-29-27-79-25-19-59(77)88-60-56(65)41-50(64)42-57(60)66/h2-4,7-8,10-11,14-15,41-42,45,49,52-54,58H,5-6,9,12-13,16-40,43-44H2,1H3,(H,69,78)/t52?,53?,54?,58-/m0/s1
InChIKeyCNLWBGMYPSATBH-SAJWYPSKSA-N
XLogP9.03
TPSA203.13 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds42
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.41
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate with MolForge

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Related Compounds

4,4-difluoro-N-[3-[3-[3-methyl-5-[10-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]decyl]-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclohexanecarboxamide
CID 86577260
N-[3-(1-tert-butoxyvinylamino)propyl]-4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenyl-propyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 86577292
4-[2-[2-[2-[2-[[1-[10-[4-[8-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenyl-propyl]-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-1,2,4-triazol-3-yl]decyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-[[2-(2-methoxyethoxy)acetyl]amino]propyl]benzamide
CID 86577390
N-[2-[3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-ethyl]-11-[4-[2-[2-[2-[2-[4-(2-oxoazetidine-1-carbonyl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]undecanamide
CID 86577259
(3R)-3-amino-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2-fluorophenyl)butan-1-one;2-[(3,4-difluorophenyl)methylamino]-1-[2-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone;ethane;1-[2-(1,1,2,2,2-pentafluoroethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]propan-1-one
CID 143048702
(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
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[[2-[3-[5-methyl-4-[8-[(3S)-3-(oxolane-3-carbonylamino)-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,2,4-triazol-3-yl]azetidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176953722
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[2-[3-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-5-azatricyclo[4.2.0.01,4]octan-5-yl]-1-phenylpropyl]carbamoyl]azetidine-1-carbonyl]-7-azaspiro[3.5]nonan-7-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176953743
methyl 2-methyl-1-[8-[(3S)-3-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoylamino]-3-phenylpropyl]-8-azabicyclo[3.2.1]octan-3-yl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 176953748
methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 176953750
(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[3-[[1-[2-[[(1S)-3-[2-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-7-azabicyclo[2.2.1]heptan-7-yl]-1-phenylpropyl]amino]-2-oxoethyl]pyrazol-4-yl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 176953756
(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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[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]phenoxy]butyl]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-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953726) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[4-[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]phenoxy]butyl]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-[4-[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]phenoxy]butyl]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-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(-c2ccc(OCCCCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)cc2)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-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is CNLWBGMYPSATBH-SAJWYPSKSA-N. The full InChI is InChI=1S/C63H85F5N8O12/c1-46-70-72-61(76(46)54-43-52-12-13-53(44-54)75(52)22-18-58(47-7-3-2-4-8-47)69-62(78)49-16-20-63(67,68)21-17-49)48-10-14-55(15-11-48)87-24-6-5-9-51-45-74(73-71-51)23-26-80-28-30-82-32-34-84-36-38-86-40-39-85-37-35-83-33-31-81-29-27-79-25-19-59(77)88-60-56(65)41-50(64)42-57(60)66/h2-4,7-8,10-11,14-15,41-42,45,49,52-54,58H,5-6,9,12-13,16-40,43-44H2,1H3,(H,69,78)/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-[4-[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]phenoxy]butyl]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-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1241.41 g/mol, XLogP of 9.03, 42 rotatable bonds, 1 hydrogen bond donors, and 19 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-[4-[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]phenoxy]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).