[(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate

C40H43F18N7O5S — CID 122402181

About [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate

[(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate (PubChem CID 122402181) has the molecular formula C40H43F18N7O5S and a molecular weight of 1075.86 g/mol. Its IUPAC name is [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
• PubChem CID: 122402181
• Molecular Formula: C40H43F18N7O5S
• Molecular Weight: 1075.86 g/mol
• Exact Mass: 1075.28
• IUPAC Name: [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
• SMILES: COc1ccc2nccc([C@@H](OC(=O)NC(C)(C)C)[C@@H]3CC4CCN3CC4CCSCCNc3nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)c2c1
• InChI: InChI=1S/C40H43F18N7O5S/c1-32(2,3)64-31(66)70-27(23-7-10-59-25-6-5-22(67-4)16-24(23)25)26-15-20-8-12-65(26)17-21(20)9-13-71-14-11-60-28-61-29(68-18-33(41,42)35(45,46)37(49,50)39(53,54)55)63-30(62-28)69-19-34(43,44)36(47,48)38(51,52)40(56,57)58/h5-7,10,16,20-21,26-27H,8-9,11-15,17-19H2,1-4H3,(H,64,66)(H,60,61,62,63)/t20?,21?,26-,27+/m0/s1
• InChIKey: WKPSDXRHSLBZHM-POJDZPRESA-N
• XLogP: 10.63
• TPSA: 132.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.86
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?

The IUPAC name of [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate (CID 122402181) is [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate.

What is the SMILES notation for [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?

The canonical SMILES for [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate is COc1ccc2nccc([C@@H](OC(=O)NC(C)(C)C)[C@@H]3CC4CCN3CC4CCSCCNc3nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n3)c2c1.

What is the InChIKey of [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?

The InChIKey is WKPSDXRHSLBZHM-POJDZPRESA-N. The full InChI is InChI=1S/C40H43F18N7O5S/c1-32(2,3)64-31(66)70-27(23-7-10-59-25-6-5-22(67-4)16-24(23)25)26-15-20-8-12-65(26)17-21(20)9-13-71-14-11-60-28-61-29(68-18-33(41,42)35(45,46)37(49,50)39(53,54)55)63-30(62-28)69-19-34(43,44)36(47,48)38(51,52)40(56,57)58/h5-7,10,16,20-21,26-27H,8-9,11-15,17-19H2,1-4H3,(H,64,66)(H,60,61,62,63)/t20?,21?,26-,27+/m0/s1.

What are the key properties of [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?

[(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate has a molecular weight of 1075.86 g/mol, XLogP of 10.63, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(2S)-5-[2-[2-[[4,6-bis(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]ethyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate is sourced from PubChem (CID 122402181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).