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

C23H22F3N5O2 — CID 118939881

IUPAC[3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cccc(C(=O)N2C(C)C3CC(Oc4ccc(C(F)(F)F)nc4)C2C3)c1-n1nccn1
InChIInChI=1S/C23H22F3N5O2/c1-13-4-3-5-17(21(13)31-28-8-9-29-31)22(32)30-14(2)15-10-18(30)19(11-15)33-16-6-7-20(27-12-16)23(24,25)26/h3-9,12,14-15,18-19H,10-11H2,1-2H3
InChIKeyLHXOFPJNVCMPMV-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.06
Rot. Bonds4

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

[3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939881) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is [3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID118939881
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name[3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCc1cccc(C(=O)N2C(C)C3CC(Oc4ccc(C(F)(F)F)nc4)C2C3)c1-n1nccn1
InChIInChI=1S/C23H22F3N5O2/c1-13-4-3-5-17(21(13)31-28-8-9-29-31)22(32)30-14(2)15-10-18(30)19(11-15)33-16-6-7-20(27-12-16)23(24,25)26/h3-9,12,14-15,18-19H,10-11H2,1-2H3
InChIKeyLHXOFPJNVCMPMV-UHFFFAOYSA-N
XLogP4.06
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 25127493
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212134
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212296
[(2S,3R)-2-methyl-3-(pyridin-2-yloxymethyl)piperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 58488153
US9546152, example 1
CID 74222158
[(2R,5R)-2-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291876
[(2R,5R)-5-[(4-iodo-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291877
[(2S,3R)-3-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71527606
[(2R,5R)-5-[(4-ethyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736952
[(2R,5R)-5-[(4-ethynyl-2-pyridinyl)oxy]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 118736953
[(2R,5R)-5-methyl-2-[(3-methyl-2-pyridinyl)oxymethyl]morpholin-4-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 46205522
(2-Methyl-5-quinolin-8-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone
CID 46211807

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939881) is [3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1cccc(C(=O)N2C(C)C3CC(Oc4ccc(C(F)(F)F)nc4)C2C3)c1-n1nccn1.
What is the InChIKey of [3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is LHXOFPJNVCMPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-13-4-3-5-17(21(13)31-28-8-9-29-31)22(32)30-14(2)15-10-18(30)19(11-15)33-16-6-7-20(27-12-16)23(24,25)26/h3-9,12,14-15,18-19H,10-11H2,1-2H3.
What are the key properties of [3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?
[3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(triazol-2-yl)phenyl]-[3-methyl-6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).