1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one

C22H21FN2O — CID 68720854

IUPAC1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cccc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H21FN2O/c1-2-4-22(26)17-9-13-19(14-10-17)24-15-20-5-3-6-21(25-20)16-7-11-18(23)12-8-16/h3,5-14,24H,2,4,15H2,1H3
InChIKeyKQUWNDZCWIVZKO-UHFFFAOYSA-N
MW348.42 g/mol
LogP5.48
Rot. Bonds7

About 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one

1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one (PubChem CID 68720854) has the molecular formula C22H21FN2O and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one
PubChem CID68720854
Molecular FormulaC22H21FN2O
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(NCc2cccc(-c3ccc(F)cc3)n2)cc1
InChIInChI=1S/C22H21FN2O/c1-2-4-22(26)17-9-13-19(14-10-17)24-15-20-5-3-6-21(25-20)16-7-11-18(23)12-8-16/h3,5-14,24H,2,4,15H2,1H3
InChIKeyKQUWNDZCWIVZKO-UHFFFAOYSA-N
XLogP5.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one?
The IUPAC name of 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one (CID 68720854) is 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one is CCCC(=O)c1ccc(NCc2cccc(-c3ccc(F)cc3)n2)cc1.
What is the InChIKey of 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one?
The InChIKey is KQUWNDZCWIVZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O/c1-2-4-22(26)17-9-13-19(14-10-17)24-15-20-5-3-6-21(25-20)16-7-11-18(23)12-8-16/h3,5-14,24H,2,4,15H2,1H3.
What are the key properties of 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one?
1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one has a molecular weight of 348.42 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(4-fluorophenyl)-2-pyridinyl]methylamino]phenyl]butan-1-one is sourced from PubChem (CID 68720854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).