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

C28H30F2N2O3 — CID 58190242

IUPAC4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one
SMILESO=C(CCc1cc(F)cc(OCCCN2CCOCC2)c1)Cc1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C28H30F2N2O3/c29-24-6-3-22(4-7-24)23-5-8-26(31-20-23)19-27(33)9-2-21-16-25(30)18-28(17-21)35-13-1-10-32-11-14-34-15-12-32/h3-8,16-18,20H,1-2,9-15,19H2
InChIKeyZAYSSIMOYACJRO-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.87
Rot. Bonds11

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

4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one (PubChem CID 58190242) has the molecular formula C28H30F2N2O3 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one
PubChem CID58190242
Molecular FormulaC28H30F2N2O3
Molecular Weight480.56 g/mol
Exact Mass480.22
IUPAC Name4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one
SMILESO=C(CCc1cc(F)cc(OCCCN2CCOCC2)c1)Cc1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C28H30F2N2O3/c29-24-6-3-22(4-7-24)23-5-8-26(31-20-23)19-27(33)9-2-21-16-25(30)18-28(17-21)35-13-1-10-32-11-14-34-15-12-32/h3-8,16-18,20H,1-2,9-15,19H2
InChIKeyZAYSSIMOYACJRO-UHFFFAOYSA-N
XLogP4.87
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.87
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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CID 23635314
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CID 155925939
sodium (2S,3R)-3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145955958
Aminopyridine N-oxide, 58
CID 24746456
2-{[2-(2-Phenylethyl)phenoxy]methyl}pyridine
CID 11973809
(4-Fluorophenyl)-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162646656
1-[3-[4-(4-Fluorophenyl)phenoxy]propyl]-4-pyridin-4-ylpiperazine
CID 162662563
N-benzyl-2-[5-[4-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635072
N-benzyl-2-[5-[4-[2-[4-[(1S,2S)-2-fluorocyclopropanecarbonyl]piperazin-1-yl]ethoxy]phenyl]-2-pyridinyl]acetamide
CID 166635524
N-[(3-fluorophenyl)methyl]-2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]-2-pyridinyl]acetamide
CID 11496101
ethyl 1-(methylnitroso)-3-phenyl-6-[2-(pyridin-2-yl)ethoxy]-1H-indene-2-carboxylate
CID 11553704
ethyl 1-(methylnitroso)-3-phenyl-6-(pyridin-2-ylmethoxy)-1H-indene-2-carboxylate
CID 11690159

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one?
The IUPAC name of 4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one (CID 58190242) is 4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for 4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for 4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one is O=C(CCc1cc(F)cc(OCCCN2CCOCC2)c1)Cc1ccc(-c2ccc(F)cc2)cn1.
What is the InChIKey of 4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one?
The InChIKey is ZAYSSIMOYACJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O3/c29-24-6-3-22(4-7-24)23-5-8-26(31-20-23)19-27(33)9-2-21-16-25(30)18-28(17-21)35-13-1-10-32-11-14-34-15-12-32/h3-8,16-18,20H,1-2,9-15,19H2.
What are the key properties of 4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one?
4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one has a molecular weight of 480.56 g/mol, XLogP of 4.87, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(3-morpholin-4-ylpropoxy)phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58190242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).