[(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

C25H26F3N5O2 — CID 118951518

About [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone

[(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 118951518) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
• PubChem CID: 118951518
• Molecular Formula: C25H26F3N5O2
• Molecular Weight: 485.51 g/mol
• Exact Mass: 485.20
• IUPAC Name: [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone
• SMILES: CC(C)CC1C2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccccc1-n1nccn1
• InChI: InChI=1S/C25H26F3N5O2/c1-15(2)11-20-16-12-21(22(13-16)35-23-8-7-17(14-29-23)25(26,27)28)32(20)24(34)18-5-3-4-6-19(18)33-30-9-10-31-33/h3-10,14-16,20-22H,11-13H2,1-2H3/t16?,20?,21-,22+/m0/s1
• InChIKey: ORJJGNNFPUBIMQ-YAZWQMFNSA-N
• XLogP: 4.78
• TPSA: 73.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.51
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?

The IUPAC name of [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 118951518) is [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone.

What is the SMILES notation for [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?

The canonical SMILES for [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is CC(C)CC1C2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1ccccc1-n1nccn1.

What is the InChIKey of [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?

The InChIKey is ORJJGNNFPUBIMQ-YAZWQMFNSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-15(2)11-20-16-12-21(22(13-16)35-23-8-7-17(14-29-23)25(26,27)28)32(20)24(34)18-5-3-4-6-19(18)33-30-9-10-31-33/h3-10,14-16,20-22H,11-13H2,1-2H3/t16?,20?,21-,22+/m0/s1.

What are the key properties of [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone?

[(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 485.51 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6R)-3-(2-methylpropyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118951518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).