1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

C30H34F4N4O5 — CID 90149997

About 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone

1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (PubChem CID 90149997) has the molecular formula C30H34F4N4O5 and a molecular weight of 606.62 g/mol. Its IUPAC name is 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

Molecular Properties

• Compound Name: 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• PubChem CID: 90149997
• Molecular Formula: C30H34F4N4O5
• Molecular Weight: 606.62 g/mol
• Exact Mass: 606.25
• IUPAC Name: 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone
• SMILES: O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CC2CCC1CN2CC1Cc2cc(F)ccc2O1
• InChI: InChI=1S/C30H34F4N4O5/c31-19-1-10-28-18(11-19)12-25(43-28)16-36-14-23-6-5-22(36)15-37(23)29(39)17-42-24-7-2-20(3-8-24)35-21-4-9-27(38(40)41)26(13-21)30(32,33)34/h1,4,9-11,13,20,22-25,35H,2-3,5-8,12,14-17H2
• InChIKey: ARRXIHVWOGSVLB-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The IUPAC name of 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone (CID 90149997) is 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone.

What is the SMILES notation for 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The canonical SMILES for 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is O=C(COC1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1)N1CC2CCC1CN2CC1Cc2cc(F)ccc2O1.

What is the InChIKey of 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

The InChIKey is ARRXIHVWOGSVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N4O5/c31-19-1-10-28-18(11-19)12-25(43-28)16-36-14-23-6-5-22(36)15-37(23)29(39)17-42-24-7-2-20(3-8-24)35-21-4-9-27(38(40)41)26(13-21)30(32,33)34/h1,4,9-11,13,20,22-25,35H,2-3,5-8,12,14-17H2.

What are the key properties of 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone?

1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone has a molecular weight of 606.62 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyethanone is sourced from PubChem (CID 90149997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).