3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane

C25H24F3N3 — CID 134790127

IUPAC3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(N2C3CCC2CN(Cc2cccc(-c4cccnc4)c2)C3)cc1
InChIInChI=1S/C25H24F3N3/c26-25(27,28)21-6-8-22(9-7-21)31-23-10-11-24(31)17-30(16-23)15-18-3-1-4-19(13-18)20-5-2-12-29-14-20/h1-9,12-14,23-24H,10-11,15-17H2
InChIKeyGJDPSNXTVJDUSY-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.62
Rot. Bonds4

About 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane

3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134790127) has the molecular formula C25H24F3N3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID134790127
Molecular FormulaC25H24F3N3
Molecular Weight423.48 g/mol
Exact Mass423.19
IUPAC Name3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(N2C3CCC2CN(Cc2cccc(-c4cccnc4)c2)C3)cc1
InChIInChI=1S/C25H24F3N3/c26-25(27,28)21-6-8-22(9-7-21)31-23-10-11-24(31)17-30(16-23)15-18-3-1-4-19(13-18)20-5-2-12-29-14-20/h1-9,12-14,23-24H,10-11,15-17H2
InChIKeyGJDPSNXTVJDUSY-UHFFFAOYSA-N
XLogP5.62
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane (CID 134790127) is 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane is FC(F)(F)c1ccc(N2C3CCC2CN(Cc2cccc(-c4cccnc4)c2)C3)cc1.
What is the InChIKey of 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is GJDPSNXTVJDUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3/c26-25(27,28)21-6-8-22(9-7-21)31-23-10-11-24(31)17-30(16-23)15-18-3-1-4-19(13-18)20-5-2-12-29-14-20/h1-9,12-14,23-24H,10-11,15-17H2.
What are the key properties of 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 423.48 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyridin-3-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134790127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).