1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one

C26H32F3NO4 — CID 146383489

IUPAC1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2cccc(CC(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C26H32F3NO4/c1-16-8-17(2)15-30(14-16)24(32)12-21(19-7-5-6-18(9-19)13-26(27,28)29)25-22(31)10-20(33-3)11-23(25)34-4/h5-7,9-11,16-17,21,31H,8,12-15H2,1-4H3
InChIKeyRBQONNVZPVGGIT-UHFFFAOYSA-N
MW479.54 g/mol
LogP5.54
Rot. Bonds7

About 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one

1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one (PubChem CID 146383489) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
PubChem CID146383489
Molecular FormulaC26H32F3NO4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2cccc(CC(F)(F)F)c2)c(OC)c1
InChIInChI=1S/C26H32F3NO4/c1-16-8-17(2)15-30(14-16)24(32)12-21(19-7-5-6-18(9-19)13-26(27,28)29)25-22(31)10-20(33-3)11-23(25)34-4/h5-7,9-11,16-17,21,31H,8,12-15H2,1-4H3
InChIKeyRBQONNVZPVGGIT-UHFFFAOYSA-N
XLogP5.54
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one (CID 146383489) is 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one is COc1cc(O)c(C(CC(=O)N2CC(C)CC(C)C2)c2cccc(CC(F)(F)F)c2)c(OC)c1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one?
The InChIKey is RBQONNVZPVGGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO4/c1-16-8-17(2)15-30(14-16)24(32)12-21(19-7-5-6-18(9-19)13-26(27,28)29)25-22(31)10-20(33-3)11-23(25)34-4/h5-7,9-11,16-17,21,31H,8,12-15H2,1-4H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one?
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one has a molecular weight of 479.54 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one is sourced from PubChem (CID 146383489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).