[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone

C22H21F3N6O2 — CID 118940700

IUPAC[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCC1C2CCC(C(Oc3ccc(C(F)(F)F)cn3)C2)N1C(=O)c1ncccc1-n1nccn1
InChIInChI=1S/C22H21F3N6O2/c1-13-14-4-6-16(18(11-14)33-19-7-5-15(12-27-19)22(23,24)25)30(13)21(32)20-17(3-2-8-26-20)31-28-9-10-29-31/h2-3,5,7-10,12-14,16,18H,4,6,11H2,1H3
InChIKeyGEIKNRZGOMBLKI-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.54
Rot. Bonds4

About [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone

[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (PubChem CID 118940700) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
PubChem CID118940700
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone
SMILESCC1C2CCC(C(Oc3ccc(C(F)(F)F)cn3)C2)N1C(=O)c1ncccc1-n1nccn1
InChIInChI=1S/C22H21F3N6O2/c1-13-14-4-6-16(18(11-14)33-19-7-5-15(12-27-19)22(23,24)25)30(13)21(32)20-17(3-2-8-26-20)31-28-9-10-29-31/h2-3,5,7-10,12-14,16,18H,4,6,11H2,1H3
InChIKeyGEIKNRZGOMBLKI-UHFFFAOYSA-N
XLogP3.54
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The IUPAC name of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone (CID 118940700) is [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone.
What is the SMILES notation for [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The canonical SMILES for [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone is CC1C2CCC(C(Oc3ccc(C(F)(F)F)cn3)C2)N1C(=O)c1ncccc1-n1nccn1.
What is the InChIKey of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
The InChIKey is GEIKNRZGOMBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-13-14-4-6-16(18(11-14)33-19-7-5-15(12-27-19)22(23,24)25)30(13)21(32)20-17(3-2-8-26-20)31-28-9-10-29-31/h2-3,5,7-10,12-14,16,18H,4,6,11H2,1H3.
What are the key properties of [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone?
[3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[3-(triazol-2-yl)-2-pyridinyl]methanone is sourced from PubChem (CID 118940700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).