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

C₄₀H₄₇F₃N₄O₂ — CID 158639603

About 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-methylphenyl)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-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (PubChem CID 158639603) has the molecular formula C₄₀H₄₇F₃N₄O₂ and a molecular weight of 672.84 g/mol. Its IUPAC name is 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-methylphenyl)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-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• PubChem CID: 158639603
• Molecular Formula: C₄₀H₄₇F₃N₄O₂
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.37
• IUPAC Name: 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one
• SMILES: Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCCC(=O)C1(N)CCCCC1
• InChI: InChI=1S/C40H47F3N4O2/c1-28-9-3-4-10-31(28)24-47-26-32-22-33(47)25-46(32)23-29-12-17-37-35(21-29)36(30-13-15-34(16-14-30)49-40(41,42)43)27-45(37)20-8-5-11-38(48)39(44)18-6-2-7-19-39/h3-4,9-10,12-17,21,27,32-33H,2,5-8,11,18-20,22-26,44H2,1H3
• InChIKey: HRJVNORRHSGMJT-UHFFFAOYSA-N
• XLogP: 8.38
• 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	672.84
LogP ≤ 5	8.38
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-methylphenyl)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-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one (CID 158639603) is 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]pentan-1-one is Cc1ccccc1CN1CC2CC1CN2Cc1ccc2c(c1)c(-c1ccc(OC(F)(F)F)cc1)cn2CCCCC(=O)C1(N)CCCCC1.

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

The InChIKey is HRJVNORRHSGMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F3N4O2/c1-28-9-3-4-10-31(28)24-47-26-32-22-33(47)25-46(32)23-29-12-17-37-35(21-29)36(30-13-15-34(16-14-30)49-40(41,42)43)27-45(37)20-8-5-11-38(48)39(44)18-6-2-7-19-39/h3-4,9-10,12-17,21,27,32-33H,2,5-8,11,18-20,22-26,44H2,1H3.

What are the key properties of 1-(1-aminocyclohexyl)-5-[5-[[5-[(2-methylphenyl)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-methylphenyl)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 672.84 g/mol, XLogP of 8.38, 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-methylphenyl)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 158639603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158639603 — identifiers, structure, computed properties (public domain)

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