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-phenylpropyl]cyclohexane-1-carboxamide

C57H81F2N9O8 — CID 86577260

About 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-phenylpropyl]cyclohexane-1-carboxamide

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-phenylpropyl]cyclohexane-1-carboxamide (PubChem CID 86577260) has the molecular formula C57H81F2N9O8 and a molecular weight of 1058.33 g/mol. Its IUPAC name is 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-phenylpropyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 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-phenylpropyl]cyclohexane-1-carboxamide
• PubChem CID: 86577260
• Molecular Formula: C57H81F2N9O8
• Molecular Weight: 1058.33 g/mol
• Exact Mass: 1057.62
• IUPAC Name: 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-phenylpropyl]cyclohexane-1-carboxamide
• SMILES: Cc1nnc(CCCCCCCCCCn2cc(COCCOCCOCCOCCOc3ccc(C(=O)N4CCC4=O)cc3)nn2)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1
• InChI: InChI=1S/C57H81F2N9O8/c1-43-61-63-53(68(43)50-39-48-18-19-49(40-50)66(48)29-24-52(44-13-9-8-10-14-44)60-55(70)45-22-26-57(58,59)27-23-45)15-11-6-4-2-3-5-7-12-28-65-41-47(62-64-65)42-75-36-35-73-32-31-72-33-34-74-37-38-76-51-20-16-46(17-21-51)56(71)67-30-25-54(67)69/h8-10,13-14,16-17,20-21,41,45,48-50,52H,2-7,11-12,15,18-19,22-40,42H2,1H3,(H,60,70)
• InChIKey: JUOIMRHRYOVTEB-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 177.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1058.33
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-phenylpropyl]cyclohexane-1-carboxamide?

The IUPAC name of 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-phenylpropyl]cyclohexane-1-carboxamide (CID 86577260) is 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-phenylpropyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 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-phenylpropyl]cyclohexane-1-carboxamide?

The canonical SMILES for 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-phenylpropyl]cyclohexane-1-carboxamide is Cc1nnc(CCCCCCCCCCn2cc(COCCOCCOCCOCCOc3ccc(C(=O)N4CCC4=O)cc3)nn2)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1.

What is the InChIKey of 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-phenylpropyl]cyclohexane-1-carboxamide?

The InChIKey is JUOIMRHRYOVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H81F2N9O8/c1-43-61-63-53(68(43)50-39-48-18-19-49(40-50)66(48)29-24-52(44-13-9-8-10-14-44)60-55(70)45-22-26-57(58,59)27-23-45)15-11-6-4-2-3-5-7-12-28-65-41-47(62-64-65)42-75-36-35-73-32-31-72-33-34-74-37-38-76-51-20-16-46(17-21-51)56(71)67-30-25-54(67)69/h8-10,13-14,16-17,20-21,41,45,48-50,52H,2-7,11-12,15,18-19,22-40,42H2,1H3,(H,60,70).

What are the key properties of 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-phenylpropyl]cyclohexane-1-carboxamide?

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-phenylpropyl]cyclohexane-1-carboxamide has a molecular weight of 1058.33 g/mol, XLogP of 8.80, 34 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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-phenylpropyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 86577260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).