1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine

C22H19F3N6 — CID 118001104

IUPAC1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine
SMILESFC(F)(F)c1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1
InChIInChI=1S/C22H19F3N6/c23-22(24,25)17-7-9-21(10-8-17)31-16-20(28-29-31)15-30(13-18-5-1-3-11-26-18)14-19-6-2-4-12-27-19/h1-12,16H,13-15H2
InChIKeyMWROWJGFQLOFKE-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.28
Rot. Bonds7

About 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine

1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine (PubChem CID 118001104) has the molecular formula C22H19F3N6 and a molecular weight of 424.43 g/mol. Its IUPAC name is 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine
PubChem CID118001104
Molecular FormulaC22H19F3N6
Molecular Weight424.43 g/mol
Exact Mass424.16
IUPAC Name1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine
SMILESFC(F)(F)c1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1
InChIInChI=1S/C22H19F3N6/c23-22(24,25)17-7-9-21(10-8-17)31-16-20(28-29-31)15-30(13-18-5-1-3-11-26-18)14-19-6-2-4-12-27-19/h1-12,16H,13-15H2
InChIKeyMWROWJGFQLOFKE-UHFFFAOYSA-N
XLogP4.28
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine?
The IUPAC name of 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine (CID 118001104) is 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine is FC(F)(F)c1ccc(-n2cc(CN(Cc3ccccn3)Cc3ccccn3)nn2)cc1.
What is the InChIKey of 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine?
The InChIKey is MWROWJGFQLOFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N6/c23-22(24,25)17-7-9-21(10-8-17)31-16-20(28-29-31)15-30(13-18-5-1-3-11-26-18)14-19-6-2-4-12-27-19/h1-12,16H,13-15H2.
What are the key properties of 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine?
1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine has a molecular weight of 424.43 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-N-(pyridin-2-ylmethyl)-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]methanamine is sourced from PubChem (CID 118001104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).