4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one

C28H31FN2O2 — CID 58190150

IUPAC4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one
SMILESO=C(CCc1cccc(F)c1)Cc1ccc(-c2ccc(OCCN3CCCCC3)cc2)cn1
InChIInChI=1S/C28H31FN2O2/c29-25-6-4-5-22(19-25)7-12-27(32)20-26-11-8-24(21-30-26)23-9-13-28(14-10-23)33-18-17-31-15-2-1-3-16-31/h4-6,8-11,13-14,19,21H,1-3,7,12,15-18,20H2
InChIKeyJFSRTGNVTKLEQI-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.50
Rot. Bonds10

About 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one

4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one (PubChem CID 58190150) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one
PubChem CID58190150
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one
SMILESO=C(CCc1cccc(F)c1)Cc1ccc(-c2ccc(OCCN3CCCCC3)cc2)cn1
InChIInChI=1S/C28H31FN2O2/c29-25-6-4-5-22(19-25)7-12-27(32)20-26-11-8-24(21-30-26)23-9-13-28(14-10-23)33-18-17-31-15-2-1-3-16-31/h4-6,8-11,13-14,19,21H,1-3,7,12,15-18,20H2
InChIKeyJFSRTGNVTKLEQI-UHFFFAOYSA-N
XLogP5.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one with MolForge

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Related Compounds

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CID 145955958
Aminopyridine N-oxide, 58
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2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
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N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one?
The IUPAC name of 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one (CID 58190150) is 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one.
What is the SMILES notation for 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one?
The canonical SMILES for 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one is O=C(CCc1cccc(F)c1)Cc1ccc(-c2ccc(OCCN3CCCCC3)cc2)cn1.
What is the InChIKey of 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one?
The InChIKey is JFSRTGNVTKLEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c29-25-6-4-5-22(19-25)7-12-27(32)20-26-11-8-24(21-30-26)23-9-13-28(14-10-23)33-18-17-31-15-2-1-3-16-31/h4-6,8-11,13-14,19,21H,1-3,7,12,15-18,20H2.
What are the key properties of 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one?
4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one has a molecular weight of 446.57 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-[5-[4-(2-piperidin-1-ylethoxy)phenyl]-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58190150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).