3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one

C23H26FNO4 — CID 89475307

IUPAC3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one
SMILESCC1CC(C)CN(C(=O)CC(c2ccc3c(c2)OCO3)c2ccc(F)cc2O)C1
InChIInChI=1S/C23H26FNO4/c1-14-7-15(2)12-25(11-14)23(27)10-19(18-5-4-17(24)9-20(18)26)16-3-6-21-22(8-16)29-13-28-21/h3-6,8-9,14-15,19,26H,7,10-13H2,1-2H3
InChIKeyIYAJMZXYNKWQAV-UHFFFAOYSA-N
MW399.46 g/mol
LogP4.29
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one (PubChem CID 89475307) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one
PubChem CID89475307
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one
SMILESCC1CC(C)CN(C(=O)CC(c2ccc3c(c2)OCO3)c2ccc(F)cc2O)C1
InChIInChI=1S/C23H26FNO4/c1-14-7-15(2)12-25(11-14)23(27)10-19(18-5-4-17(24)9-20(18)26)16-3-6-21-22(8-16)29-13-28-21/h3-6,8-9,14-15,19,26H,7,10-13H2,1-2H3
InChIKeyIYAJMZXYNKWQAV-UHFFFAOYSA-N
XLogP4.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-methylphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 46943399
3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one
CID 89475303
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 122691611
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluorophenyl)-3-thiophen-2-ylpropan-1-one
CID 71510684
3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 42802324
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3,3-diphenylpropan-1-one
CID 7322462
3-(1,3-benzodioxol-5-yl)-1-(3-methylpiperazin-4-id-1-yl)-3-thiophen-2-ylpropan-1-one;rubidium(1+)
CID 144552270
(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)penta-2,4-dien-1-one
CID 53303200
3-(1,3-benzodioxol-5-yl)-1-(3-ethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 46943385
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46943394

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one (CID 89475307) is 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one is CC1CC(C)CN(C(=O)CC(c2ccc3c(c2)OCO3)c2ccc(F)cc2O)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one?
The InChIKey is IYAJMZXYNKWQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-14-7-15(2)12-25(11-14)23(27)10-19(18-5-4-17(24)9-20(18)26)16-3-6-21-22(8-16)29-13-28-21/h3-6,8-9,14-15,19,26H,7,10-13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one has a molecular weight of 399.46 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 89475307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).