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

C22H24F3NO5 — CID 69085032

IUPAC1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one
SMILESCOc1cc(OC)c(C2CCCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C22H24F3NO5/c1-28-16-11-18(29-2)21(19(12-16)30-3)17-5-4-6-20(27)26(17)13-14-7-9-15(10-8-14)31-22(23,24)25/h7-12,17H,4-6,13H2,1-3H3
InChIKeyHJECQBRQQKEBMC-UHFFFAOYSA-N
MW439.43 g/mol
LogP4.86
Rot. Bonds7

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

1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one (PubChem CID 69085032) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is 1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one
PubChem CID69085032
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one
SMILESCOc1cc(OC)c(C2CCCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1
InChIInChI=1S/C22H24F3NO5/c1-28-16-11-18(29-2)21(19(12-16)30-3)17-5-4-6-20(27)26(17)13-14-7-9-15(10-8-14)31-22(23,24)25/h7-12,17H,4-6,13H2,1-3H3
InChIKeyHJECQBRQQKEBMC-UHFFFAOYSA-N
XLogP4.86
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one?
The IUPAC name of 1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one (CID 69085032) is 1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for 1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one?
The canonical SMILES for 1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one is COc1cc(OC)c(C2CCCC(=O)N2Cc2ccc(OC(F)(F)F)cc2)c(OC)c1.
What is the InChIKey of 1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one?
The InChIKey is HJECQBRQQKEBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-28-16-11-18(29-2)21(19(12-16)30-3)17-5-4-6-20(27)26(17)13-14-7-9-15(10-8-14)31-22(23,24)25/h7-12,17H,4-6,13H2,1-3H3.
What are the key properties of 1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one?
1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one has a molecular weight of 439.43 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(trifluoromethoxy)phenyl]methyl]-6-(2,4,6-trimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 69085032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).