4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one

C29H33F2N3O2 — CID 58190152

IUPAC4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one
SMILESCN1CCN(CCCOc2cc(F)cc(CCC(=O)Cc3ccc(-c4ccc(F)cc4)cn3)c2)CC1
InChIInChI=1S/C29H33F2N3O2/c1-33-12-14-34(15-13-33)11-2-16-36-29-18-22(17-26(31)19-29)3-10-28(35)20-27-9-6-24(21-32-27)23-4-7-25(30)8-5-23/h4-9,17-19,21H,2-3,10-16,20H2,1H3
InChIKeyMDNBKNNJXXDVTC-UHFFFAOYSA-N
MW493.60 g/mol
LogP4.79
Rot. Bonds11

About 4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one

4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one (PubChem CID 58190152) has the molecular formula C29H33F2N3O2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one
PubChem CID58190152
Molecular FormulaC29H33F2N3O2
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Name4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one
SMILESCN1CCN(CCCOc2cc(F)cc(CCC(=O)Cc3ccc(-c4ccc(F)cc4)cn3)c2)CC1
InChIInChI=1S/C29H33F2N3O2/c1-33-12-14-34(15-13-33)11-2-16-36-29-18-22(17-26(31)19-29)3-10-28(35)20-27-9-6-24(21-32-27)23-4-7-25(30)8-5-23/h4-9,17-19,21H,2-3,10-16,20H2,1H3
InChIKeyMDNBKNNJXXDVTC-UHFFFAOYSA-N
XLogP4.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.79
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
Aminopyridine N-oxide, 58
CID 24746456
(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
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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
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
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
1-[4-[3-[4-[(4-Fluorophenyl)-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 15093865
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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one?
The IUPAC name of 4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one (CID 58190152) is 4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for 4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for 4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one is CN1CCN(CCCOc2cc(F)cc(CCC(=O)Cc3ccc(-c4ccc(F)cc4)cn3)c2)CC1.
What is the InChIKey of 4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one?
The InChIKey is MDNBKNNJXXDVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2/c1-33-12-14-34(15-13-33)11-2-16-36-29-18-22(17-26(31)19-29)3-10-28(35)20-27-9-6-24(21-32-27)23-4-7-25(30)8-5-23/h4-9,17-19,21H,2-3,10-16,20H2,1H3.
What are the key properties of 4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one?
4-[3-fluoro-5-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one has a molecular weight of 493.60 g/mol, XLogP of 4.79, 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-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-[5-(4-fluorophenyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58190152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).