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

C24H24ClFN2O — CID 162640354

IUPAC3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ncccc3Cl)ccc21
InChIInChI=1S/C24H24ClFN2O/c1-28(2)14-4-12-24(19-7-9-20(26)10-8-19)21-11-6-17(15-18(21)16-29-24)23-22(25)5-3-13-27-23/h3,5-11,13,15H,4,12,14,16H2,1-2H3
InChIKeyJQQWNYCFSSUADN-UHFFFAOYSA-N
MW410.92 g/mol
LogP5.66
Rot. Bonds6

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

3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 162640354) has the molecular formula C24H24ClFN2O and a molecular weight of 410.92 g/mol. Its IUPAC name is 3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID162640354
Molecular FormulaC24H24ClFN2O
Molecular Weight410.92 g/mol
Exact Mass410.16
IUPAC Name3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ncccc3Cl)ccc21
InChIInChI=1S/C24H24ClFN2O/c1-28(2)14-4-12-24(19-7-9-20(26)10-8-19)21-11-6-17(15-18(21)16-29-24)23-22(25)5-3-13-27-23/h3,5-11,13,15H,4,12,14,16H2,1-2H3
InChIKeyJQQWNYCFSSUADN-UHFFFAOYSA-N
XLogP5.66
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 162640354) is 3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(-c3ncccc3Cl)ccc21.
What is the InChIKey of 3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is JQQWNYCFSSUADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O/c1-28(2)14-4-12-24(19-7-9-20(26)10-8-19)21-11-6-17(15-18(21)16-29-24)23-22(25)5-3-13-27-23/h3,5-11,13,15H,4,12,14,16H2,1-2H3.
What are the key properties of 3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 410.92 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-2-pyridinyl)-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 162640354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).