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

C70H104F5N11O12 — CID 176953940

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]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-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 176953940) has the molecular formula C70H104F5N11O12 and a molecular weight of 1386.66 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]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-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 176953940
• Molecular Formula: C70H104F5N11O12
• Molecular Weight: 1386.66 g/mol
• Exact Mass: 1385.78
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: Cc1nnc(C2CCN(C(=O)CCCN3CCN(CCCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)CC3)CC2)n1C1CC2CCC(C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C70H104F5N11O12/c1-53-77-79-68(86(53)61-50-59-12-13-60(51-61)85(59)26-18-64(54-8-3-2-4-9-54)76-69(89)56-14-20-70(74,75)21-15-56)55-16-24-83(25-17-55)65(87)11-7-23-82-29-27-81(28-30-82)22-6-5-10-58-52-84(80-78-58)31-33-91-35-37-93-39-41-95-43-45-97-47-46-96-44-42-94-40-38-92-36-34-90-32-19-66(88)98-67-62(72)48-57(71)49-63(67)73/h2-4,8-9,48-49,52,55-56,59-61,64H,5-7,10-47,50-51H2,1H3,(H,76,89)/t59?,60?,61?,64-/m0/s1
• InChIKey: PAXHEZVGXNVIFG-CJAYTGBQSA-N
• XLogP: 8.09
• TPSA: 220.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1386.66
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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-[2-[2-[2-[2-[4-[4-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]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-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 176953940) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[4-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]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-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]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-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is Cc1nnc(C2CCN(C(=O)CCCN3CCN(CCCCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)CC3)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-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is PAXHEZVGXNVIFG-CJAYTGBQSA-N. The full InChI is InChI=1S/C70H104F5N11O12/c1-53-77-79-68(86(53)61-50-59-12-13-60(51-61)85(59)26-18-64(54-8-3-2-4-9-54)76-69(89)56-14-20-70(74,75)21-15-56)55-16-24-83(25-17-55)65(87)11-7-23-82-29-27-81(28-30-82)22-6-5-10-58-52-84(80-78-58)31-33-91-35-37-93-39-41-95-43-45-97-47-46-96-44-42-94-40-38-92-36-34-90-32-19-66(88)98-67-62(72)48-57(71)49-63(67)73/h2-4,8-9,48-49,52,55-56,59-61,64H,5-7,10-47,50-51H2,1H3,(H,76,89)/t59?,60?,61?,64-/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-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]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-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1386.66 g/mol, XLogP of 8.09, 45 rotatable bonds, 1 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-[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]piperidin-1-yl]-4-oxobutyl]piperazin-1-yl]butyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 176953940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).