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

C28H36F3N3O3 — CID 91352995

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

[(1S,4S)-5-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 91352995) has the molecular formula C28H36F3N3O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(1S,4S)-5-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 91352995
• Molecular Formula: C28H36F3N3O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.27
• IUPAC Name: [(1S,4S)-5-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: Cc1c(OCCNCCCO)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C
• InChI: InChI=1S/C28H36F3N3O3/c1-18-19(2)26(37-14-12-32-11-4-13-35)10-9-25(18)20(3)33-16-24-15-23(33)17-34(24)27(36)21-5-7-22(8-6-21)28(29,30)31/h5-10,20,23-24,32,35H,4,11-17H2,1-3H3/t20-,23-,24-/m0/s1
• InChIKey: LZBISKHNKAYRHH-OYDLWJJNSA-N
• XLogP: 4.33
• TPSA: 65.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of [(1S,4S)-5-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 91352995) is [(1S,4S)-5-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-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-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(1S,4S)-5-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is Cc1c(OCCNCCCO)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cc2)c1C.

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

The InChIKey is LZBISKHNKAYRHH-OYDLWJJNSA-N. The full InChI is InChI=1S/C28H36F3N3O3/c1-18-19(2)26(37-14-12-32-11-4-13-35)10-9-25(18)20(3)33-16-24-15-23(33)17-34(24)27(36)21-5-7-22(8-6-21)28(29,30)31/h5-10,20,23-24,32,35H,4,11-17H2,1-3H3/t20-,23-,24-/m0/s1.

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

[(1S,4S)-5-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 519.61 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-5-[(1S)-1-[4-[2-(3-hydroxypropylamino)ethoxy]-2,3-dimethylphenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91352995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).