[(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone

C27H25F4N3O2 — CID 140706404

About [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone

[(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone (PubChem CID 140706404) has the molecular formula C27H25F4N3O2 and a molecular weight of 499.51 g/mol. Its IUPAC name is [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone
• PubChem CID: 140706404
• Molecular Formula: C27H25F4N3O2
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.19
• IUPAC Name: [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone
• SMILES: Cc1cccc(C(=O)N2[C@H](CF)[C@@H]3CC[C@H]2[C@@H](Oc2ccc(C(F)(F)F)cn2)C3)c1-c1ccccn1
• InChI: InChI=1S/C27H25F4N3O2/c1-16-5-4-6-19(25(16)20-7-2-3-12-32-20)26(35)34-21-10-8-17(22(34)14-28)13-23(21)36-24-11-9-18(15-33-24)27(29,30)31/h2-7,9,11-12,15,17,21-23H,8,10,13-14H2,1H3/t17-,21+,22-,23+/m1/s1
• InChIKey: PZFVOMBSDSTLOC-WIQPIVSASA-N
• XLogP: 5.88
• TPSA: 55.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.51
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone?

The IUPAC name of [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone (CID 140706404) is [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone.

What is the SMILES notation for [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone?

The canonical SMILES for [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone is Cc1cccc(C(=O)N2[C@H](CF)[C@@H]3CC[C@H]2[C@@H](Oc2ccc(C(F)(F)F)cn2)C3)c1-c1ccccn1.

What is the InChIKey of [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone?

The InChIKey is PZFVOMBSDSTLOC-WIQPIVSASA-N. The full InChI is InChI=1S/C27H25F4N3O2/c1-16-5-4-6-19(25(16)20-7-2-3-12-32-20)26(35)34-21-10-8-17(22(34)14-28)13-23(21)36-24-11-9-18(15-33-24)27(29,30)31/h2-7,9,11-12,15,17,21-23H,8,10,13-14H2,1H3/t17-,21+,22-,23+/m1/s1.

What are the key properties of [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone?

[(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone has a molecular weight of 499.51 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,4R,6S)-3-(fluoromethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-methyl-2-pyridin-2-ylphenyl)methanone is sourced from PubChem (CID 140706404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).