N-[3-[5-[[5-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide

C36H39F5N6O2 — CID 129200824

About N-[3-[5-[[5-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 129200824) has the molecular formula C36H39F5N6O2 and a molecular weight of 682.74 g/mol. Its IUPAC name is N-[3-[5-[[5-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide
• PubChem CID: 129200824
• Molecular Formula: C36H39F5N6O2
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.31
• IUPAC Name: N-[3-[5-[[5-[(2,6-difluorophenyl)methyl]-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(CN3CC4CC3CN4Cc3c(F)cccc3F)ccc21)C1CNCCN1
• InChI: InChI=1S/C36H39F5N6O2/c37-31-3-1-4-32(38)30(31)22-47-20-25-16-26(47)19-46(25)18-23-5-10-34-28(15-23)29(24-6-8-27(9-7-24)49-36(39,40)41)21-45(34)14-2-11-44-35(48)33-17-42-12-13-43-33/h1,3-10,15,21,25-26,33,42-43H,2,11-14,16-20,22H2,(H,44,48)
• InChIKey: IOMPDCLFMDKBGJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 73.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	5.01
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-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide (CID 129200824) is N-[3-[5-[[5-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-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(CN3CC4CC3CN4Cc3c(F)cccc3F)ccc21)C1CNCCN1.

What is the InChIKey of N-[3-[5-[[5-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperazine-2-carboxamide?

The InChIKey is IOMPDCLFMDKBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F5N6O2/c37-31-3-1-4-32(38)30(31)22-47-20-25-16-26(47)19-46(25)18-23-5-10-34-28(15-23)29(24-6-8-27(9-7-24)49-36(39,40)41)21-45(34)14-2-11-44-35(48)33-17-42-12-13-43-33/h1,3-10,15,21,25-26,33,42-43H,2,11-14,16-20,22H2,(H,44,48).

What are the key properties of N-[3-[5-[[5-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-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 682.74 g/mol, XLogP of 5.01, 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-[(2,6-difluorophenyl)methyl]-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 129200824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).