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

C22H21F3N6O2 — CID 86271132

IUPAC[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C22H21F3N6O2/c1-13-2-5-17(31-27-8-9-28-31)20(29-13)21(32)30-12-14-3-6-16(30)18(10-14)33-19-7-4-15(11-26-19)22(23,24)25/h2,4-5,7-9,11,14,16,18H,3,6,10,12H2,1H3
InChIKeyCLEHSUGXBFEAJH-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.46
Rot. Bonds4

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

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 86271132) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID86271132
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)n1
InChIInChI=1S/C22H21F3N6O2/c1-13-2-5-17(31-27-8-9-28-31)20(29-13)21(32)30-12-14-3-6-16(30)18(10-14)33-19-7-4-15(11-26-19)22(23,24)25/h2,4-5,7-9,11,14,16,18H,3,6,10,12H2,1H3
InChIKeyCLEHSUGXBFEAJH-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 86271132) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2C(Oc2ccc(C(F)(F)F)cn2)C3)n1.
What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is CLEHSUGXBFEAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-13-2-5-17(31-27-8-9-28-31)20(29-13)21(32)30-12-14-3-6-16(30)18(10-14)33-19-7-4-15(11-26-19)22(23,24)25/h2,4-5,7-9,11,14,16,18H,3,6,10,12H2,1H3.
What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 86271132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).