[3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C26H22F4N2O2 — CID 126762665

IUPAC[3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H22F4N2O2/c1-15-19-12-22(23(13-19)34-24-10-7-20(14-31-24)26(28,29)30)32(15)25(33)18-4-2-3-17(11-18)16-5-8-21(27)9-6-16/h2-11,14-15,19,22-23H,12-13H2,1H3
InChIKeyWALRMFGYUDLLNK-UHFFFAOYSA-N
MW470.47 g/mol
LogP5.98
Rot. Bonds4

About [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 126762665) has the molecular formula C26H22F4N2O2 and a molecular weight of 470.47 g/mol. Its IUPAC name is [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID126762665
Molecular FormulaC26H22F4N2O2
Molecular Weight470.47 g/mol
Exact Mass470.16
IUPAC Name[3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cccc(-c2ccc(F)cc2)c1
InChIInChI=1S/C26H22F4N2O2/c1-15-19-12-22(23(13-19)34-24-10-7-20(14-31-24)26(28,29)30)32(15)25(33)18-4-2-3-17(11-18)16-5-8-21(27)9-6-16/h2-11,14-15,19,22-23H,12-13H2,1H3
InChIKeyWALRMFGYUDLLNK-UHFFFAOYSA-N
XLogP5.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.47
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 126762665) is [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is CC1C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cccc(-c2ccc(F)cc2)c1.
What is the InChIKey of [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is WALRMFGYUDLLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N2O2/c1-15-19-12-22(23(13-19)34-24-10-7-20(14-31-24)26(28,29)30)32(15)25(33)18-4-2-3-17(11-18)16-5-8-21(27)9-6-16/h2-11,14-15,19,22-23H,12-13H2,1H3.
What are the key properties of [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 470.47 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)phenyl]-[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 126762665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).