1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one

C39H42F6N4O3 — CID 157386401

About 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one

1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one (PubChem CID 157386401) has the molecular formula C39H42F6N4O3 and a molecular weight of 728.78 g/mol. Its IUPAC name is 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one
• PubChem CID: 157386401
• Molecular Formula: C39H42F6N4O3
• Molecular Weight: 728.78 g/mol
• Exact Mass: 728.32
• IUPAC Name: 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one
• SMILES: O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3OC(F)(F)F)ccc21)C1CCCCN1
• InChI: InChI=1S/C39H42F6N4O3/c40-38(41,42)51-31-14-12-27(13-15-31)33-25-47(18-6-4-9-36(50)34-8-3-5-17-46-34)35-16-11-26(19-32(33)35)21-48-23-30-20-29(48)24-49(30)22-28-7-1-2-10-37(28)52-39(43,44)45/h1-2,7,10-16,19,25,29-30,34,46H,3-6,8-9,17-18,20-24H2
• InChIKey: CZIFCFVNVPKDEM-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 58.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.78
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one?

The IUPAC name of 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one (CID 157386401) is 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one.

What is the SMILES notation for 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one?

The canonical SMILES for 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one is O=C(CCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3OC(F)(F)F)ccc21)C1CCCCN1.

What is the InChIKey of 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one?

The InChIKey is CZIFCFVNVPKDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F6N4O3/c40-38(41,42)51-31-14-12-27(13-15-31)33-25-47(18-6-4-9-36(50)34-8-3-5-17-46-34)35-16-11-26(19-32(33)35)21-48-23-30-20-29(48)24-49(30)22-28-7-1-2-10-37(28)52-39(43,44)45/h1-2,7,10-16,19,25,29-30,34,46H,3-6,8-9,17-18,20-24H2.

What are the key properties of 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one?

1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one has a molecular weight of 728.78 g/mol, XLogP of 8.45, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-piperidin-2-yl-5-[3-[4-(trifluoromethoxy)phenyl]-5-[[5-[[2-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]indol-1-yl]pentan-1-one is sourced from PubChem (CID 157386401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).