[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

C26H31F3N2O3 — CID 58588923

About [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone

[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 58588923) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 58588923
• Molecular Formula: C26H31F3N2O3
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.23
• IUPAC Name: [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: COCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
• InChI: InChI=1S/C26H31F3N2O3/c1-16-17(2)24(34-12-11-33-4)10-9-23(16)18(3)30-14-22-13-21(30)15-31(22)25(32)19-5-7-20(8-6-19)26(27,28)29/h5-10,18,21-22H,11-15H2,1-4H3/t18-,21+,22+/m0/s1
• InChIKey: SGJHJSQNUVRVKQ-VLCRHTCISA-N
• XLogP: 5.01
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 58588923) is [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is COCCOc1ccc([C@H](C)N2C[C@H]3C[C@@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C.

What is the InChIKey of [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is SGJHJSQNUVRVKQ-VLCRHTCISA-N. The full InChI is InChI=1S/C26H31F3N2O3/c1-16-17(2)24(34-12-11-33-4)10-9-23(16)18(3)30-14-22-13-21(30)15-31(22)25(32)19-5-7-20(8-6-19)26(27,28)29/h5-10,18,21-22H,11-15H2,1-4H3/t18-,21+,22+/m0/s1.

What are the key properties of [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

[(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 476.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-5-[(1S)-1-[4-(2-methoxyethoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 58588923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).