(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

C60H81F3N12O13 — CID 176953722

About (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

(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 (PubChem CID 176953722) has the molecular formula C60H81F3N12O13 and a molecular weight of 1235.37 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 176953722
• Molecular Formula: C60H81F3N12O13
• Molecular Weight: 1235.37 g/mol
• Exact Mass: 1234.60
• IUPAC Name: (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
• SMILES: Cc1nnc(C2CN(c3ncc(C(=O)NCCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)cn3)C2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCOC1)c1ccccc1
• InChI: InChI=1S/C60H81F3N12O13/c1-42-68-70-57(75(42)51-33-49-7-8-50(34-51)74(49)13-9-54(43-5-3-2-4-6-43)67-59(78)44-10-15-86-40-44)46-37-72(38-46)60-65-35-45(36-66-60)58(77)64-12-17-80-20-23-83-27-28-85-29-30-87-41-48-39-73(71-69-48)14-18-81-21-24-84-26-25-82-22-19-79-16-11-55(76)88-56-52(62)31-47(61)32-53(56)63/h2-6,31-32,35-36,39,44,46,49-51,54H,7-30,33-34,37-38,40-41H2,1H3,(H,64,77)(H,67,78)/t44?,49?,50?,51?,54-/m0/s1
• InChIKey: CXBLHLJJRFXICE-JEVFIKEYSA-N
• XLogP: 4.50
• TPSA: 261.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1235.37
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

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-[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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1nnc(C2CN(c3ncc(C(=O)NCCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)cn3)C2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCOC1)c1ccccc1.

What is the InChIKey of (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?

The InChIKey is CXBLHLJJRFXICE-JEVFIKEYSA-N. The full InChI is InChI=1S/C60H81F3N12O13/c1-42-68-70-57(75(42)51-33-49-7-8-50(34-51)74(49)13-9-54(43-5-3-2-4-6-43)67-59(78)44-10-15-86-40-44)46-37-72(38-46)60-65-35-45(36-66-60)58(77)64-12-17-80-20-23-83-27-28-85-29-30-87-41-48-39-73(71-69-48)14-18-81-21-24-84-26-25-82-22-19-79-16-11-55(76)88-56-52(62)31-47(61)32-53(56)63/h2-6,31-32,35-36,39,44,46,49-51,54H,7-30,33-34,37-38,40-41H2,1H3,(H,64,77)(H,67,78)/t44?,49?,50?,51?,54-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 1235.37 g/mol, XLogP of 4.50, 40 rotatable bonds, 2 hydrogen bond donors, and 23 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-[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 is sourced from PubChem (CID 176953722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).