[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

C25H22F4N4O2 — CID 118939828

About [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone

[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (PubChem CID 118939828) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

Molecular Properties

• Compound Name: [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
• PubChem CID: 118939828
• Molecular Formula: C25H22F4N4O2
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.17
• IUPAC Name: [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
• SMILES: CC[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1cccc(F)c1-c1ncccn1
• InChI: InChI=1S/C25H22F4N4O2/c1-2-18-14-11-19(20(12-14)35-21-8-7-15(13-32-21)25(27,28)29)33(18)24(34)16-5-3-6-17(26)22(16)23-30-9-4-10-31-23/h3-10,13-14,18-20H,2,11-12H2,1H3/t14-,18-,19+,20-/m1/s1
• InChIKey: WFKHRMROPRHKMP-PPRPKMEESA-N
• XLogP: 5.16
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The IUPAC name of [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone (CID 118939828) is [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone.

What is the SMILES notation for [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The canonical SMILES for [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is CC[C@@H]1[C@H]2C[C@@H](Oc3ccc(C(F)(F)F)cn3)[C@H](C2)N1C(=O)c1cccc(F)c1-c1ncccn1.

What is the InChIKey of [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?

The InChIKey is WFKHRMROPRHKMP-PPRPKMEESA-N. The full InChI is InChI=1S/C25H22F4N4O2/c1-2-18-14-11-19(20(12-14)35-21-8-7-15(13-32-21)25(27,28)29)33(18)24(34)16-5-3-6-17(26)22(16)23-30-9-4-10-31-23/h3-10,13-14,18-20H,2,11-12H2,1H3/t14-,18-,19+,20-/m1/s1.

What are the key properties of [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone?

[(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone has a molecular weight of 486.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,4R,6R)-3-ethyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone is sourced from PubChem (CID 118939828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).