[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H18F4N4O2 — CID 90442523

IUPAC[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H18F4N4O2/c24-14-11-29-21(30-12-14)16-3-1-2-4-17(16)22(32)31-15-6-7-18(31)19(9-15)33-20-8-5-13(10-28-20)23(25,26)27/h1-5,8,10-12,15,18-19H,6-7,9H2
InChIKeyOZURWQBXYFWIQL-UHFFFAOYSA-N
MW458.42 g/mol
LogP4.52
Rot. Bonds4

About [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90442523) has the molecular formula C23H18F4N4O2 and a molecular weight of 458.42 g/mol. Its IUPAC name is [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90442523
Molecular FormulaC23H18F4N4O2
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2
InChIInChI=1S/C23H18F4N4O2/c24-14-11-29-21(30-12-14)16-3-1-2-4-17(16)22(32)31-15-6-7-18(31)19(9-15)33-20-8-5-13(10-28-20)23(25,26)27/h1-5,8,10-12,15,18-19H,6-7,9H2
InChIKeyOZURWQBXYFWIQL-UHFFFAOYSA-N
XLogP4.52
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Related Compounds

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Dora-22
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Jnj-61393215
CID 139030979
2-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]oxypyridine-4-carbonitrile
CID 71526207
[2-[(5-Fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 90411960
[2-[(5-Fluoro-2-pyridinyl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 90412585
(R/S)-(3-fluoro-2-(pyrimidin-2-yl)phenyl)(2-((5-(trifluoromethyl)pyrazin-2-yl)oxy)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90442514
(R/S)-(3-fluoro-2-(pyrimidin-2-yl)phenyl)-2-((5-(trifluoromethyl)pyridin-2-yl)oxy)-7-azabicyclo[2.2.1]heptan-7-yl)methanone
CID 90442558
[(2R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 134141417
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 59396033
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone
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Orexin receptor antagonist 35
CID 71526649

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90442523) is [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1ccccc1-c1ncc(F)cn1)N1C2CCC1C(Oc1ccc(C(F)(F)F)cn1)C2.
What is the InChIKey of [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is OZURWQBXYFWIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N4O2/c24-14-11-29-21(30-12-14)16-3-1-2-4-17(16)22(32)31-15-6-7-18(31)19(9-15)33-20-8-5-13(10-28-20)23(25,26)27/h1-5,8,10-12,15,18-19H,6-7,9H2.
What are the key properties of [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 458.42 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoropyrimidin-2-yl)phenyl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90442523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).