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

C39H44F4N4O2 — CID 158139973

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

1-(1-aminocyclohexyl)-5-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (PubChem CID 158139973) has the molecular formula C39H44F4N4O2 and a molecular weight of 676.80 g/mol. Its IUPAC name is 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• PubChem CID: 158139973
• Molecular Formula: C39H44F4N4O2
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.34
• IUPAC Name: 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• SMILES: NC1(C(=O)CCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4ccccc4F)ccc32)CCCCC1
• InChI: InChI=1S/C39H44F4N4O2/c40-35-9-3-2-8-29(35)23-47-25-30-21-31(47)24-46(30)22-27-11-16-36-33(20-27)34(28-12-14-32(15-13-28)49-39(41,42)43)26-45(36)19-7-4-10-37(48)38(44)17-5-1-6-18-38/h2-3,8-9,11-16,20,26,30-31H,1,4-7,10,17-19,21-25,44H2
• InChIKey: UYGIZXCLHLYRHU-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 63.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (CID 158139973) is 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one.

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

The canonical SMILES for 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one is NC1(C(=O)CCCCn2cc(-c3ccc(OC(F)(F)F)cc3)c3cc(CN4CC5CC4CN5Cc4ccccc4F)ccc32)CCCCC1.

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

The InChIKey is UYGIZXCLHLYRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F4N4O2/c40-35-9-3-2-8-29(35)23-47-25-30-21-31(47)24-46(30)22-27-11-16-36-33(20-27)34(28-12-14-32(15-13-28)49-39(41,42)43)26-45(36)19-7-4-10-37(48)38(44)17-5-1-6-18-38/h2-3,8-9,11-16,20,26,30-31H,1,4-7,10,17-19,21-25,44H2.

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

1-(1-aminocyclohexyl)-5-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one has a molecular weight of 676.80 g/mol, XLogP of 8.21, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-fluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one is sourced from PubChem (CID 158139973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).