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

C37H42ClF3N6O2 — CID 129201228

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

4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 129201228) has the molecular formula C37H42ClF3N6O2 and a molecular weight of 695.23 g/mol. Its IUPAC name is 4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• PubChem CID: 129201228
• Molecular Formula: C37H42ClF3N6O2
• Molecular Weight: 695.23 g/mol
• Exact Mass: 694.30
• IUPAC Name: 4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide
• SMILES: NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4ccccc4Cl)ccc32)CCNCC1
• InChI: InChI=1S/C37H42ClF3N6O2/c38-33-5-2-1-4-27(33)21-47-23-28-19-29(47)22-46(28)20-25-6-11-34-31(18-25)32(26-7-9-30(10-8-26)49-37(39,40)41)24-45(34)17-3-14-44-35(48)36(42)12-15-43-16-13-36/h1-2,4-11,18,24,28-29,43H,3,12-17,19-23,42H2,(H,44,48)
• InChIKey: SWOOZDLRNSBNTJ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 87.79 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	695.23
LogP ≤ 5	5.91
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 4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide (CID 129201228) is 4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide.

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

The canonical SMILES for 4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is NC1(C(=O)NCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4ccccc4Cl)ccc32)CCNCC1.

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

The InChIKey is SWOOZDLRNSBNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF3N6O2/c38-33-5-2-1-4-27(33)21-47-23-28-19-29(47)22-46(28)20-25-6-11-34-31(18-25)32(26-7-9-30(10-8-26)49-37(39,40)41)24-45(34)17-3-14-44-35(48)36(42)12-15-43-16-13-36/h1-2,4-11,18,24,28-29,43H,3,12-17,19-23,42H2,(H,44,48).

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

4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 695.23 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[5-[[5-[(2-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 129201228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).