3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine

C39H41F9N6O3 — CID 145323652

About 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine

3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine (PubChem CID 145323652) has the molecular formula C39H41F9N6O3 and a molecular weight of 812.78 g/mol. Its IUPAC name is 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine
• PubChem CID: 145323652
• Molecular Formula: C39H41F9N6O3
• Molecular Weight: 812.78 g/mol
• Exact Mass: 812.31
• IUPAC Name: 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine
• SMILES: C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(OC(F)(F)F)cccc3OC(F)(F)F)ccc21)C1CNCCN1
• InChI: InChI=1S/C39H41F9N6O3/c1-24(33-18-49-13-14-51-33)50-12-3-15-52-22-31(26-7-9-29(10-8-26)55-37(40,41)42)30-16-25(6-11-34(30)52)19-53-20-28-17-27(53)21-54(28)23-32-35(56-38(43,44)45)4-2-5-36(32)57-39(46,47)48/h2,4-11,16,22,27-28,33,49-51H,1,3,12-15,17-21,23H2
• InChIKey: YAEFYGONFSDFKH-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 75.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.78
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?

The IUPAC name of 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine (CID 145323652) is 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine.

What is the SMILES notation for 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?

The canonical SMILES for 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine is C=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3c(OC(F)(F)F)cccc3OC(F)(F)F)ccc21)C1CNCCN1.

What is the InChIKey of 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?

The InChIKey is YAEFYGONFSDFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F9N6O3/c1-24(33-18-49-13-14-51-33)50-12-3-15-52-22-31(26-7-9-29(10-8-26)55-37(40,41)42)30-16-25(6-11-34(30)52)19-53-20-28-17-27(53)21-54(28)23-32-35(56-38(43,44)45)4-2-5-36(32)57-39(46,47)48/h2,4-11,16,22,27-28,33,49-51H,1,3,12-15,17-21,23H2.

What are the key properties of 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine?

3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine has a molecular weight of 812.78 g/mol, XLogP of 7.52, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-[[2,6-bis(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine is sourced from PubChem (CID 145323652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).