(1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

C25H26ClF3N4 — CID 15604381

About (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 15604381) has the molecular formula C25H26ClF3N4 and a molecular weight of 474.96 g/mol. Its IUPAC name is (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 15604381
• Molecular Formula: C25H26ClF3N4
• Molecular Weight: 474.96 g/mol
• Exact Mass: 474.18
• IUPAC Name: (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• SMILES: Cn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(Cl)c1
• InChI: InChI=1S/C25H26ClF3N4/c1-32-22(30-31-23(32)17-5-4-6-21(26)13-17)7-2-3-12-33-15-20-14-24(20,16-33)18-8-10-19(11-9-18)25(27,28)29/h4-6,8-11,13,20H,2-3,7,12,14-16H2,1H3/t20-,24+/m0/s1
• InChIKey: VHKZDBHIAWSABJ-GBXCKJPGSA-N
• XLogP: 5.75
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.96
LogP ≤ 5	5.75
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,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

The IUPAC name of (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 15604381) is (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is Cn1c(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cccc(Cl)c1.

What is the InChIKey of (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

The InChIKey is VHKZDBHIAWSABJ-GBXCKJPGSA-N. The full InChI is InChI=1S/C25H26ClF3N4/c1-32-22(30-31-23(32)17-5-4-6-21(26)13-17)7-2-3-12-33-15-20-14-24(20,16-33)18-8-10-19(11-9-18)25(27,28)29/h4-6,8-11,13,20H,2-3,7,12,14-16H2,1H3/t20-,24+/m0/s1.

What are the key properties of (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?

(1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 474.96 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[4-[5-(3-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 15604381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).