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

C24H28F3N5 — CID 15602955

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

(1S,5R)-3-[4-[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 15602955) has the molecular formula C24H28F3N5 and a molecular weight of 443.52 g/mol. Its IUPAC name is (1S,5R)-3-[4-[4-methyl-5-(1-methylpyrrol-2-yl)-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-[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 15602955
• Molecular Formula: C24H28F3N5
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.23
• IUPAC Name: (1S,5R)-3-[4-[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
• SMILES: Cn1cccc1-c1nnc(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C
• InChI: InChI=1S/C24H28F3N5/c1-30-12-5-6-20(30)22-29-28-21(31(22)2)7-3-4-13-32-15-19-14-23(19,16-32)17-8-10-18(11-9-17)24(25,26)27/h5-6,8-12,19H,3-4,7,13-16H2,1-2H3/t19-,23+/m0/s1
• InChIKey: IJRJXQCRKUIOGO-WMZHIEFXSA-N
• XLogP: 4.44
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
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,5R)-3-[4-[4-methyl-5-(1-methylpyrrol-2-yl)-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-[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 15602955) is (1S,5R)-3-[4-[4-methyl-5-(1-methylpyrrol-2-yl)-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-[4-methyl-5-(1-methylpyrrol-2-yl)-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-[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is Cn1cccc1-c1nnc(CCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)n1C.

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

The InChIKey is IJRJXQCRKUIOGO-WMZHIEFXSA-N. The full InChI is InChI=1S/C24H28F3N5/c1-30-12-5-6-20(30)22-29-28-21(31(22)2)7-3-4-13-32-15-19-14-23(19,16-32)17-8-10-18(11-9-17)24(25,26)27/h5-6,8-12,19H,3-4,7,13-16H2,1-2H3/t19-,23+/m0/s1.

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

(1S,5R)-3-[4-[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 443.52 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[4-[4-methyl-5-(1-methylpyrrol-2-yl)-1,2,4-triazol-3-yl]butyl]-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 15602955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).