(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C59H82F3N11O12 — CID 176953751

IUPAC(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)Cn3cc(C(=O)NCCCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)cn3)c3ccccc3)C3CCC321
InChIInChI=1S/C59H82F3N11O12/c1-42(2)57-68-66-43(3)73(57)53-37-52-59(53)15-12-51(59)72(52)17-13-50(44-9-5-4-6-10-44)65-54(74)41-71-39-45(38-64-71)58(76)63-16-8-7-11-47-40-70(69-67-47)18-20-78-22-24-80-26-28-82-30-32-84-34-33-83-31-29-81-27-25-79-23-21-77-19-14-55(75)85-56-48(61)35-46(60)36-49(56)62/h4-6,9-10,35-36,38-40,42,50-53H,7-8,11-34,37,41H2,1-3H3,(H,63,76)(H,65,74)/t50-,51?,52?,53?,59?/m0/s1
InChIKeyWHHSJJUFPOOYQP-XZPXRLDVSA-N
MW1194.36 g/mol
LogP5.52
Rot. Bonds43

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]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-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953751) has the molecular formula C59H82F3N11O12 and a molecular weight of 1194.36 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]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-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
PubChem CID176953751
Molecular FormulaC59H82F3N11O12
Molecular Weight1194.36 g/mol
Exact Mass1193.61
IUPAC Name(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
SMILESCc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)Cn3cc(C(=O)NCCCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)cn3)c3ccccc3)C3CCC321
InChIInChI=1S/C59H82F3N11O12/c1-42(2)57-68-66-43(3)73(57)53-37-52-59(53)15-12-51(59)72(52)17-13-50(44-9-5-4-6-10-44)65-54(74)41-71-39-45(38-64-71)58(76)63-16-8-7-11-47-40-70(69-67-47)18-20-78-22-24-80-26-28-82-30-32-84-34-33-83-31-29-81-27-25-79-23-21-77-19-14-55(75)85-56-48(61)35-46(60)36-49(56)62/h4-6,9-10,35-36,38-40,42,50-53H,7-8,11-34,37,41H2,1-3H3,(H,63,76)(H,65,74)/t50-,51?,52?,53?,59?/m0/s1
InChIKeyWHHSJJUFPOOYQP-XZPXRLDVSA-N
XLogP5.52
TPSA240.82 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds43
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.36
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

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-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]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-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]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-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953751) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]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-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]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-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C(C)C)n1C1CC2N(CC[C@H](NC(=O)Cn3cc(C(=O)NCCCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)cn3)c3ccccc3)C3CCC321.
What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?
The InChIKey is WHHSJJUFPOOYQP-XZPXRLDVSA-N. The full InChI is InChI=1S/C59H82F3N11O12/c1-42(2)57-68-66-43(3)73(57)53-37-52-59(53)15-12-51(59)72(52)17-13-50(44-9-5-4-6-10-44)65-54(74)41-71-39-45(38-64-71)58(76)63-16-8-7-11-47-40-70(69-67-47)18-20-78-22-24-80-26-28-82-30-32-84-34-33-83-31-29-81-27-25-79-23-21-77-19-14-55(75)85-56-48(61)35-46(60)36-49(56)62/h4-6,9-10,35-36,38-40,42,50-53H,7-8,11-34,37,41H2,1-3H3,(H,63,76)(H,65,74)/t50-,51?,52?,53?,59?/m0/s1.
What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]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-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1194.36 g/mol, XLogP of 5.52, 43 rotatable bonds, 2 hydrogen bond donors, and 21 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-[[1-[2-[[(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]amino]-2-oxoethyl]pyrazole-4-carbonyl]amino]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).