3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile

C26H33F3N4O2 — CID 162584201

About 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile

3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile (PubChem CID 162584201) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile
• PubChem CID: 162584201
• Molecular Formula: C26H33F3N4O2
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.26
• IUPAC Name: 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile
• SMILES: COc1cc(N2CCN(CCC3CCC(C4C5C(C(=O)CC#N)N45)CC3)CC2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H33F3N4O2/c1-35-21-15-19(26(27,28)29)14-20(16-21)32-12-10-31(11-13-32)9-7-17-2-4-18(5-3-17)23-25-24(33(23)25)22(34)6-8-30/h14-18,23-25H,2-7,9-13H2,1H3
• InChIKey: OKSPHIRBETXJCI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 59.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile (CID 162584201) is 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile is COc1cc(N2CCN(CCC3CCC(C4C5C(C(=O)CC#N)N45)CC3)CC2)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile?

The InChIKey is OKSPHIRBETXJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-35-21-15-19(26(27,28)29)14-20(16-21)32-12-10-31(11-13-32)9-7-17-2-4-18(5-3-17)23-25-24(33(23)25)22(34)6-8-30/h14-18,23-25H,2-7,9-13H2,1H3.

What are the key properties of 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile?

3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile has a molecular weight of 490.57 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1-azabicyclo[1.1.0]butan-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 162584201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).