[3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C22H19F4N5O2 — CID 118940704

IUPAC[3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILES[2H]C([2H])([2H])C1([2H])C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C22H19F4N5O2/c1-12-13-9-17(18(10-13)33-19-6-5-14(11-27-19)22(24,25)26)30(12)21(32)15-3-2-4-16(23)20(15)31-28-7-8-29-31/h2-8,11-13,17-18H,9-10H2,1H3/i1D3,12D
InChIKeyAIFFVVATMARBIC-VZNFLHNNSA-N
MW465.44 g/mol
LogP3.89
Rot. Bonds5

About [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 118940704) has the molecular formula C22H19F4N5O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID118940704
Molecular FormulaC22H19F4N5O2
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Name[3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILES[2H]C([2H])([2H])C1([2H])C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cccc(F)c1-n1nccn1
InChIInChI=1S/C22H19F4N5O2/c1-12-13-9-17(18(10-13)33-19-6-5-14(11-27-19)22(24,25)26)30(12)21(32)15-3-2-4-16(23)20(15)31-28-7-8-29-31/h2-8,11-13,17-18H,9-10H2,1H3/i1D3,12D
InChIKeyAIFFVVATMARBIC-VZNFLHNNSA-N
XLogP3.89
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 118940704) is [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is [2H]C([2H])([2H])C1([2H])C2CC(Oc3ccc(C(F)(F)F)cn3)C(C2)N1C(=O)c1cccc(F)c1-n1nccn1.
What is the InChIKey of [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is AIFFVVATMARBIC-VZNFLHNNSA-N. The full InChI is InChI=1S/C22H19F4N5O2/c1-12-13-9-17(18(10-13)33-19-6-5-14(11-27-19)22(24,25)26)30(12)21(32)15-3-2-4-16(23)20(15)31-28-7-8-29-31/h2-8,11-13,17-18H,9-10H2,1H3/i1D3,12D.
What are the key properties of [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 465.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-deuterio-3-(trideuteriomethyl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 118940704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).