2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

C19H20F3N3 — CID 175649956

IUPAC2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccc(CN2CC3CC2CN3Cc2ccccc2)cn1
InChIInChI=1S/C19H20F3N3/c20-19(21,22)18-7-6-15(9-23-18)11-25-13-16-8-17(25)12-24(16)10-14-4-2-1-3-5-14/h1-7,9,16-17H,8,10-13H2
InChIKeyFROAHKAAWFPPBK-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.56
Rot. Bonds4

About 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane

2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 175649956) has the molecular formula C19H20F3N3 and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID175649956
Molecular FormulaC19H20F3N3
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Name2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1ccc(CN2CC3CC2CN3Cc2ccccc2)cn1
InChIInChI=1S/C19H20F3N3/c20-19(21,22)18-7-6-15(9-23-18)11-25-13-16-8-17(25)12-24(16)10-14-4-2-1-3-5-14/h1-7,9,16-17H,8,10-13H2
InChIKeyFROAHKAAWFPPBK-UHFFFAOYSA-N
XLogP3.56
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 175649956) is 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is FC(F)(F)c1ccc(CN2CC3CC2CN3Cc2ccccc2)cn1.
What is the InChIKey of 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is FROAHKAAWFPPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3/c20-19(21,22)18-7-6-15(9-23-18)11-25-13-16-8-17(25)12-24(16)10-14-4-2-1-3-5-14/h1-7,9,16-17H,8,10-13H2.
What are the key properties of 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane?
2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 347.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 175649956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).