3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

C24H26F3NO6 — CID 46943340

IUPAC3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC(C(F)(F)F)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C24H26F3NO6/c1-31-16-9-18(29)23(21(10-16)32-2)17(14-5-6-19-20(8-14)34-13-33-19)11-22(30)28-7-3-4-15(12-28)24(25,26)27/h5-6,8-10,15,17,29H,3-4,7,11-13H2,1-2H3
InChIKeyHQTZZWHUSIYTDB-UHFFFAOYSA-N
MW481.47 g/mol
LogP4.46
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 46943340) has the molecular formula C24H26F3NO6 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID46943340
Molecular FormulaC24H26F3NO6
Molecular Weight481.47 g/mol
Exact Mass481.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC(C(F)(F)F)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C24H26F3NO6/c1-31-16-9-18(29)23(21(10-16)32-2)17(14-5-6-19-20(8-14)34-13-33-19)11-22(30)28-7-3-4-15(12-28)24(25,26)27/h5-6,8-10,15,17,29H,3-4,7,11-13H2,1-2H3
InChIKeyHQTZZWHUSIYTDB-UHFFFAOYSA-N
XLogP4.46
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 46943340) is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is COc1cc(O)c(C(CC(=O)N2CCCC(C(F)(F)F)C2)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is HQTZZWHUSIYTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO6/c1-31-16-9-18(29)23(21(10-16)32-2)17(14-5-6-19-20(8-14)34-13-33-19)11-22(30)28-7-3-4-15(12-28)24(25,26)27/h5-6,8-10,15,17,29H,3-4,7,11-13H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 481.47 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46943340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).