3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C25H24F4N2O — CID 162640336

IUPAC3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(C(F)(F)F)nc3)ccc21
InChIInChI=1S/C25H24F4N2O/c1-31(2)13-3-12-24(20-6-8-21(26)9-7-20)22-10-4-17(14-19(22)16-32-24)18-5-11-23(30-15-18)25(27,28)29/h4-11,14-15H,3,12-13,16H2,1-2H3
InChIKeyFUTUAVGQQLAUGL-UHFFFAOYSA-N
MW444.47 g/mol
LogP6.02
Rot. Bonds6

About 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 162640336) has the molecular formula C25H24F4N2O and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID162640336
Molecular FormulaC25H24F4N2O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(C(F)(F)F)nc3)ccc21
InChIInChI=1S/C25H24F4N2O/c1-31(2)13-3-12-24(20-6-8-21(26)9-7-20)22-10-4-17(14-19(22)16-32-24)18-5-11-23(30-15-18)25(27,28)29/h4-11,14-15H,3,12-13,16H2,1-2H3
InChIKeyFUTUAVGQQLAUGL-UHFFFAOYSA-N
XLogP6.02
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 162640336) is 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ccc(C(F)(F)F)nc3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is FUTUAVGQQLAUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O/c1-31(2)13-3-12-24(20-6-8-21(26)9-7-20)22-10-4-17(14-19(22)16-32-24)18-5-11-23(30-15-18)25(27,28)29/h4-11,14-15H,3,12-13,16H2,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 444.47 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 162640336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).