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

C41H43F3N6O2 — CID 158139976

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

2-[[5-[[1-[5-(1-aminocyclohexyl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-isocyanobenzonitrile (PubChem CID 158139976) has the molecular formula C41H43F3N6O2 and a molecular weight of 708.83 g/mol. Its IUPAC name is 2-[[5-[[1-[5-(1-aminocyclohexyl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[[5-[[1-[5-(1-aminocyclohexyl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-isocyanobenzonitrile
• PubChem CID: 158139976
• Molecular Formula: C41H43F3N6O2
• Molecular Weight: 708.83 g/mol
• Exact Mass: 708.34
• IUPAC Name: 2-[[5-[[1-[5-(1-aminocyclohexyl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cccc(C#N)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCCC(=O)C1(N)CCCCC1
• InChI: InChI=1S/C41H43F3N6O2/c1-47-37-9-7-8-30(22-45)36(37)27-50-25-31-21-32(50)24-49(31)23-28-11-16-38-34(20-28)35(29-12-14-33(15-13-29)52-41(42,43)44)26-48(38)19-6-3-10-39(51)40(46)17-4-2-5-18-40/h7-9,11-16,20,26,31-32H,2-6,10,17-19,21,23-25,27,46H2
• InChIKey: VNVXYVYBSFFLBD-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 91.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.83
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[[1-[5-(1-aminocyclohexyl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-isocyanobenzonitrile (CID 158139976) is 2-[[5-[[1-[5-(1-aminocyclohexyl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-isocyanobenzonitrile.

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

The canonical SMILES for 2-[[5-[[1-[5-(1-aminocyclohexyl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCCC(=O)C1(N)CCCCC1.

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

The InChIKey is VNVXYVYBSFFLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N6O2/c1-47-37-9-7-8-30(22-45)36(37)27-50-25-31-21-32(50)24-49(31)23-28-11-16-38-34(20-28)35(29-12-14-33(15-13-29)52-41(42,43)44)26-48(38)19-6-3-10-39(51)40(46)17-4-2-5-18-40/h7-9,11-16,20,26,31-32H,2-6,10,17-19,21,23-25,27,46H2.

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

2-[[5-[[1-[5-(1-aminocyclohexyl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-isocyanobenzonitrile has a molecular weight of 708.83 g/mol, XLogP of 8.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[1-[5-(1-aminocyclohexyl)-5-oxopentyl]-3-[4-(trifluoromethoxy)phenyl]indol-5-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-isocyanobenzonitrile is sourced from PubChem (CID 158139976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).