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

C23H26F3NO4 — CID 69085689

IUPAC6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCCOc1cccc(OCC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO4/c1-3-29-19-8-6-9-20(30-4-2)22(19)18-7-5-10-21(28)27(18)15-16-11-13-17(14-12-16)31-23(24,25)26/h6,8-9,11-14,18H,3-5,7,10,15H2,1-2H3
InChIKeyWZZHQNWGHYFYAQ-UHFFFAOYSA-N
MW437.46 g/mol
LogP5.64
Rot. Bonds8

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

6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (PubChem CID 69085689) has the molecular formula C23H26F3NO4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
PubChem CID69085689
Molecular FormulaC23H26F3NO4
Molecular Weight437.46 g/mol
Exact Mass437.18
IUPAC Name6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCCOc1cccc(OCC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H26F3NO4/c1-3-29-19-8-6-9-20(30-4-2)22(19)18-7-5-10-21(28)27(18)15-16-11-13-17(14-12-16)31-23(24,25)26/h6,8-9,11-14,18H,3-5,7,10,15H2,1-2H3
InChIKeyWZZHQNWGHYFYAQ-UHFFFAOYSA-N
XLogP5.64
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The IUPAC name of 6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (CID 69085689) is 6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is CCOc1cccc(OCC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The InChIKey is WZZHQNWGHYFYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO4/c1-3-29-19-8-6-9-20(30-4-2)22(19)18-7-5-10-21(28)27(18)15-16-11-13-17(14-12-16)31-23(24,25)26/h6,8-9,11-14,18H,3-5,7,10,15H2,1-2H3.
What are the key properties of 6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one has a molecular weight of 437.46 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-diethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 69085689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).