[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H21F3N6O2 — CID 90413309

IUPAC[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2C3CCC2C(COc2cccc(C(F)(F)F)n2)C3)c(-n2ccnn2)n1
InChIInChI=1S/C22H21F3N6O2/c1-13-5-7-16(20(27-13)30-10-9-26-29-30)21(32)31-15-6-8-17(31)14(11-15)12-33-19-4-2-3-18(28-19)22(23,24)25/h2-5,7,9-10,14-15,17H,6,8,11-12H2,1H3
InChIKeyBCRLDUOTDCANTI-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.46
Rot. Bonds5

About [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 90413309) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID90413309
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESCc1ccc(C(=O)N2C3CCC2C(COc2cccc(C(F)(F)F)n2)C3)c(-n2ccnn2)n1
InChIInChI=1S/C22H21F3N6O2/c1-13-5-7-16(20(27-13)30-10-9-26-29-30)21(32)31-15-6-8-17(31)14(11-15)12-33-19-4-2-3-18(28-19)22(23,24)25/h2-5,7,9-10,14-15,17H,6,8,11-12H2,1H3
InChIKeyBCRLDUOTDCANTI-UHFFFAOYSA-N
XLogP3.46
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
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

Analyze [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 90413309) is [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is Cc1ccc(C(=O)N2C3CCC2C(COc2cccc(C(F)(F)F)n2)C3)c(-n2ccnn2)n1.
What is the InChIKey of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is BCRLDUOTDCANTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-13-5-7-16(20(27-13)30-10-9-26-29-30)21(32)31-15-6-8-17(31)14(11-15)12-33-19-4-2-3-18(28-19)22(23,24)25/h2-5,7,9-10,14-15,17H,6,8,11-12H2,1H3.
What are the key properties of [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2-(triazol-1-yl)-3-pyridinyl]-[2-[[6-(trifluoromethyl)-2-pyridinyl]oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 90413309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).