[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C24H19F5N4O2 — CID 140702430

About [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 140702430) has the molecular formula C24H19F5N4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• PubChem CID: 140702430
• Molecular Formula: C24H19F5N4O2
• Molecular Weight: 490.43 g/mol
• Exact Mass: 490.14
• IUPAC Name: [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
• SMILES: O=C(c1cccc(F)c1-c1ncc(F)cn1)N1C[C@H]2CC[C@H]1[C@H](Oc1ccc(C(F)(F)F)cn1)C2
• InChI: InChI=1S/C24H19F5N4O2/c25-15-10-31-22(32-11-15)21-16(2-1-3-17(21)26)23(34)33-12-13-4-6-18(33)19(8-13)35-20-7-5-14(9-30-20)24(27,28)29/h1-3,5,7,9-11,13,18-19H,4,6,8,12H2/t13-,18-,19+/m0/s1
• InChIKey: YZMMNZBYOACJFM-FASAQXTFSA-N
• XLogP: 4.91
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.43
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 140702430) is [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

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

The canonical SMILES for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is O=C(c1cccc(F)c1-c1ncc(F)cn1)N1C[C@H]2CC[C@H]1[C@H](Oc1ccc(C(F)(F)F)cn1)C2.

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

The InChIKey is YZMMNZBYOACJFM-FASAQXTFSA-N. The full InChI is InChI=1S/C24H19F5N4O2/c25-15-10-31-22(32-11-15)21-16(2-1-3-17(21)26)23(34)33-12-13-4-6-18(33)19(8-13)35-20-7-5-14(9-30-20)24(27,28)29/h1-3,5,7,9-11,13,18-19H,4,6,8,12H2/t13-,18-,19+/m0/s1.

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

[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 490.43 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,4S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 140702430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).