N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide

C36H41F3N6O2 — CID 129201042

About N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide

N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129201042) has the molecular formula C36H41F3N6O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
• PubChem CID: 129201042
• Molecular Formula: C36H41F3N6O2
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.32
• IUPAC Name: N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
• SMILES: O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3)ccc21)C1CNCCN1
• InChI: InChI=1S/C36H41F3N6O2/c37-36(38,39)47-30-10-8-27(9-11-30)32-24-43(16-4-13-42-35(46)33-19-40-14-15-41-33)34-12-7-26(17-31(32)34)21-45-23-28-18-29(45)22-44(28)20-25-5-2-1-3-6-25/h1-3,5-12,17,24,28-29,33,40-41H,4,13-16,18-23H2,(H,42,46)
• InChIKey: XCLVYFMWKSTLDX-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 73.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
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 N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The IUPAC name of N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129201042) is N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide.

What is the SMILES notation for N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The canonical SMILES for N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC3CN4Cc3ccccc3)ccc21)C1CNCCN1.

What is the InChIKey of N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The InChIKey is XCLVYFMWKSTLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F3N6O2/c37-36(38,39)47-30-10-8-27(9-11-30)32-24-43(16-4-13-42-35(46)33-19-40-14-15-41-33)34-12-7-26(17-31(32)34)21-45-23-28-18-29(45)22-44(28)20-25-5-2-1-3-6-25/h1-3,5-12,17,24,28-29,33,40-41H,4,13-16,18-23H2,(H,42,46).

What are the key properties of N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide has a molecular weight of 646.76 g/mol, XLogP of 4.73, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide is sourced from PubChem (CID 129201042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).