6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one

C21H22F3NO4 — CID 69081717

IUPAC6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-27-17-6-4-7-18(28-2)20(17)16-5-3-8-19(26)25(16)13-14-9-11-15(12-10-14)29-21(22,23)24/h4,6-7,9-12,16H,3,5,8,13H2,1-2H3
InChIKeyXYEYHPJZKJCLOW-UHFFFAOYSA-N
MW409.40 g/mol
LogP4.86
Rot. Bonds6

About 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one

6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (PubChem CID 69081717) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
PubChem CID69081717
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO4/c1-27-17-6-4-7-18(28-2)20(17)16-5-3-8-19(26)25(16)13-14-9-11-15(12-10-14)29-21(22,23)24/h4,6-7,9-12,16H,3,5,8,13H2,1-2H3
InChIKeyXYEYHPJZKJCLOW-UHFFFAOYSA-N
XLogP4.86
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The IUPAC name of 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (CID 69081717) is 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The InChIKey is XYEYHPJZKJCLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-27-17-6-4-7-18(28-2)20(17)16-5-3-8-19(26)25(16)13-14-9-11-15(12-10-14)29-21(22,23)24/h4,6-7,9-12,16H,3,5,8,13H2,1-2H3.
What are the key properties of 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one has a molecular weight of 409.40 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 69081717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).