(1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane

C24H26F3N5 — CID 15604020

About (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane

(1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 15604020) has the molecular formula C24H26F3N5 and a molecular weight of 441.50 g/mol. Its IUPAC name is (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 15604020
• Molecular Formula: C24H26F3N5
• Molecular Weight: 441.50 g/mol
• Exact Mass: 441.21
• IUPAC Name: (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
• SMILES: Cn1c(CCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)nc3)C2)nnc1-c1ccccc1
• InChI: InChI=1S/C24H26F3N5/c1-31-21(29-30-22(31)17-7-3-2-4-8-17)9-5-6-12-32-15-19-13-23(19,16-32)18-10-11-20(28-14-18)24(25,26)27/h2-4,7-8,10-11,14,19H,5-6,9,12-13,15-16H2,1H3/t19-,23+/m1/s1
• InChIKey: PTWRHIHHYUAVRG-XXBNENTESA-N
• XLogP: 4.49
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.50
LogP ≤ 5	4.49
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 (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?

The IUPAC name of (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane (CID 15604020) is (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane.

What is the SMILES notation for (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?

The canonical SMILES for (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane is Cn1c(CCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)nc3)C2)nnc1-c1ccccc1.

What is the InChIKey of (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?

The InChIKey is PTWRHIHHYUAVRG-XXBNENTESA-N. The full InChI is InChI=1S/C24H26F3N5/c1-31-21(29-30-22(31)17-7-3-2-4-8-17)9-5-6-12-32-15-19-13-23(19,16-32)18-10-11-20(28-14-18)24(25,26)27/h2-4,7-8,10-11,14,19H,5-6,9,12-13,15-16H2,1H3/t19-,23+/m1/s1.

What are the key properties of (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?

(1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 441.50 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[4-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)butyl]-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 15604020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).