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

C27H33F3N2O3 — CID 90826895

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

[(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 90826895) has the molecular formula C27H33F3N2O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is [(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 90826895
• Molecular Formula: C27H33F3N2O3
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.24
• IUPAC Name: [(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: COCCCOc1ccc([C@@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c(C)c1C
• InChI: InChI=1S/C27H33F3N2O3/c1-17-18(2)25(35-13-5-12-34-4)11-10-24(17)19(3)31-15-23-14-22(31)16-32(23)26(33)20-6-8-21(9-7-20)27(28,29)30/h6-11,19,22-23H,5,12-16H2,1-4H3/t19-,22+,23+/m1/s1
• InChIKey: DGFUZZWGFBFBGS-OIBXWCBGSA-N
• XLogP: 5.40
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	5.40
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 [(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 90826895) is [(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is COCCCOc1ccc([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 [(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is DGFUZZWGFBFBGS-OIBXWCBGSA-N. The full InChI is InChI=1S/C27H33F3N2O3/c1-17-18(2)25(35-13-5-12-34-4)11-10-24(17)19(3)31-15-23-14-22(31)16-32(23)26(33)20-6-8-21(9-7-20)27(28,29)30/h6-11,19,22-23H,5,12-16H2,1-4H3/t19-,22+,23+/m1/s1.

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

[(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 490.57 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-5-[(1R)-1-[4-(3-methoxypropoxy)-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 90826895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).