[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

C58H74F6N8O6 — CID 159031287

About [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone

[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 159031287) has the molecular formula C58H74F6N8O6 and a molecular weight of 1093.27 g/mol. Its IUPAC name is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• PubChem CID: 159031287
• Molecular Formula: C58H74F6N8O6
• Molecular Weight: 1093.27 g/mol
• Exact Mass: 1092.56
• IUPAC Name: [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone
• SMILES: Cc1c(OCCCN2CCOCC2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.Cc1c(OCCCN2CCOCC2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C
• InChI: InChI=1S/2C29H37F3N4O3/c2*1-19-20(2)27(39-12-4-9-34-10-13-38-14-11-34)8-6-25(19)21(3)35-17-24-15-23(35)18-36(24)28(37)26-7-5-22(16-33-26)29(30,31)32/h2*5-8,16,21,23-24H,4,9-15,17-18H2,1-3H3/t2*21-,23-,24-/m00/s1
• InChIKey: JUXMWIGZGMFXFD-OSRSWLLASA-N
• XLogP: 8.96
• TPSA: 116.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.27
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The IUPAC name of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone (CID 159031287) is [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone.

What is the SMILES notation for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The canonical SMILES for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(OCCCN2CCOCC2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.Cc1c(OCCCN2CCOCC2)ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2ccc(C(F)(F)F)cn2)c1C.

What is the InChIKey of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

The InChIKey is JUXMWIGZGMFXFD-OSRSWLLASA-N. The full InChI is InChI=1S/2C29H37F3N4O3/c2*1-19-20(2)27(39-12-4-9-34-10-13-38-14-11-34)8-6-25(19)21(3)35-17-24-15-23(35)18-36(24)28(37)26-7-5-22(16-33-26)29(30,31)32/h2*5-8,16,21,23-24H,4,9-15,17-18H2,1-3H3/t2*21-,23-,24-/m00/s1.

What are the key properties of [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone?

[(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 1093.27 g/mol, XLogP of 8.96, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S)-5-[(1S)-1-[2,3-dimethyl-4-(3-morpholin-4-ylpropoxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 159031287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).