4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one

C26H28FN3O3 — CID 86945325

IUPAC4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(=O)N2CCCCC2c2ncc(-c3cccc(F)c3)[nH]2)cc1
InChIInChI=1S/C26H28FN3O3/c1-18(31)8-9-19-10-12-22(13-11-19)33-17-25(32)30-14-3-2-7-24(30)26-28-16-23(29-26)20-5-4-6-21(27)15-20/h4-6,10-13,15-16,24H,2-3,7-9,14,17H2,1H3,(H,28,29)
InChIKeyCPTXRUPVDXWSBQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.87
Rot. Bonds8

About 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one

4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one (PubChem CID 86945325) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
PubChem CID86945325
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC Name4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(=O)N2CCCCC2c2ncc(-c3cccc(F)c3)[nH]2)cc1
InChIInChI=1S/C26H28FN3O3/c1-18(31)8-9-19-10-12-22(13-11-19)33-17-25(32)30-14-3-2-7-24(30)26-28-16-23(29-26)20-5-4-6-21(27)15-20/h4-6,10-13,15-16,24H,2-3,7-9,14,17H2,1H3,(H,28,29)
InChIKeyCPTXRUPVDXWSBQ-UHFFFAOYSA-N
XLogP4.87
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]benzamide
CID 86945296
2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 129096469
[(2R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 96533760
3-(4-fluorophenyl)-1-[2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110104424
2-(3-fluoro-4-methoxyphenyl)-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]ethanone
CID 126766506
1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95815187
4-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidine-1-carbonyl]pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 154833142
1-[(2R)-2-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
CID 68687172
1-[2-[5-(3-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 174731623
1-[(2S)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 95815204
1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 124621608
3-(benzenesulfonyl)-1-[(2S)-2-[5-[4-[3-[2-[(2S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 58079242

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one (CID 86945325) is 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCC(=O)N2CCCCC2c2ncc(-c3cccc(F)c3)[nH]2)cc1.
What is the InChIKey of 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
The InChIKey is CPTXRUPVDXWSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-18(31)8-9-19-10-12-22(13-11-19)33-17-25(32)30-14-3-2-7-24(30)26-28-16-23(29-26)20-5-4-6-21(27)15-20/h4-6,10-13,15-16,24H,2-3,7-9,14,17H2,1H3,(H,28,29).
What are the key properties of 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one has a molecular weight of 449.53 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]piperidin-1-yl]-2-oxoethoxy]phenyl]butan-2-one is sourced from PubChem (CID 86945325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).