[5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C23H22F3N5O2 — CID 90411983

IUPAC[5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C(F)(F)F)n2)C3)c1
InChIInChI=1S/C23H22F3N5O2/c1-14-5-7-19(31-27-9-10-28-31)17(11-14)22(32)30-16-6-8-18(30)15(12-16)13-33-21-4-2-3-20(29-21)23(24,25)26/h2-5,7,9-11,15-16,18H,6,8,12-13H2,1H3
InChIKeyOKJVNCJARKDFAG-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.06
Rot. Bonds5

About [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90411983) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90411983
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name[5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C(F)(F)F)n2)C3)c1
InChIInChI=1S/C23H22F3N5O2/c1-14-5-7-19(31-27-9-10-28-31)17(11-14)22(32)30-16-6-8-18(30)15(12-16)13-33-21-4-2-3-20(29-21)23(24,25)26/h2-5,7,9-11,15-16,18H,6,8,12-13H2,1H3
InChIKeyOKJVNCJARKDFAG-UHFFFAOYSA-N
XLogP4.06
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90411983) is [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2C(COc2cccc(C(F)(F)F)n2)C3)c1.
What is the InChIKey of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is OKJVNCJARKDFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-14-5-7-19(31-27-9-10-28-31)17(11-14)22(32)30-16-6-8-18(30)15(12-16)13-33-21-4-2-3-20(29-21)23(24,25)26/h2-5,7,9-11,15-16,18H,6,8,12-13H2,1H3.
What are the key properties of [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(triazol-2-yl)phenyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90411983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).