4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one

C28H31FN2O3 — CID 58190170

IUPAC4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one
SMILESO=C(CCc1cccc(F)c1)Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cn1
InChIInChI=1S/C28H31FN2O3/c29-25-4-1-3-22(19-25)5-10-27(32)20-26-9-6-24(21-30-26)23-7-11-28(12-8-23)34-16-2-13-31-14-17-33-18-15-31/h1,3-4,6-9,11-12,19,21H,2,5,10,13-18,20H2
InChIKeyITRYNCMOMZMDEH-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.73
Rot. Bonds11

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

4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one (PubChem CID 58190170) has the molecular formula C28H31FN2O3 and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one
PubChem CID58190170
Molecular FormulaC28H31FN2O3
Molecular Weight462.57 g/mol
Exact Mass462.23
IUPAC Name4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one
SMILESO=C(CCc1cccc(F)c1)Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cn1
InChIInChI=1S/C28H31FN2O3/c29-25-4-1-3-22(19-25)5-10-27(32)20-26-9-6-24(21-30-26)23-7-11-28(12-8-23)34-16-2-13-31-14-17-33-18-15-31/h1,3-4,6-9,11-12,19,21H,2,5,10,13-18,20H2
InChIKeyITRYNCMOMZMDEH-UHFFFAOYSA-N
XLogP4.73
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Aminopyridine N-oxide, 58
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2-[4-(4-Fluorophenoxy)phenyl]-6-methyl-4-(2-piperidin-1-ylethoxy)pyridine
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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one?
The IUPAC name of 4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one (CID 58190170) is 4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one.
What is the SMILES notation for 4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one?
The canonical SMILES for 4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one is O=C(CCc1cccc(F)c1)Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cn1.
What is the InChIKey of 4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one?
The InChIKey is ITRYNCMOMZMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O3/c29-25-4-1-3-22(19-25)5-10-27(32)20-26-9-6-24(21-30-26)23-7-11-28(12-8-23)34-16-2-13-31-14-17-33-18-15-31/h1,3-4,6-9,11-12,19,21H,2,5,10,13-18,20H2.
What are the key properties of 4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one?
4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one has a molecular weight of 462.57 g/mol, XLogP of 4.73, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58190170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).