1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one

C21H21ClF3NO4 — CID 69083764

IUPAC1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H21ClF3NO4/c1-28-17-6-4-7-18(29-2)20(17)15-5-3-8-19(27)26(15)12-13-9-10-16(14(22)11-13)30-21(23,24)25/h4,6-7,9-11,15H,3,5,8,12H2,1-2H3
InChIKeyGOCCLYIBTKETEE-UHFFFAOYSA-N
MW443.85 g/mol
LogP5.51
Rot. Bonds6

About 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one

1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one (PubChem CID 69083764) has the molecular formula C21H21ClF3NO4 and a molecular weight of 443.85 g/mol. Its IUPAC name is 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one
PubChem CID69083764
Molecular FormulaC21H21ClF3NO4
Molecular Weight443.85 g/mol
Exact Mass443.11
IUPAC Name1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one
SMILESCOc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H21ClF3NO4/c1-28-17-6-4-7-18(29-2)20(17)15-5-3-8-19(27)26(15)12-13-9-10-16(14(22)11-13)30-21(23,24)25/h4,6-7,9-11,15H,3,5,8,12H2,1-2H3
InChIKeyGOCCLYIBTKETEE-UHFFFAOYSA-N
XLogP5.51
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The IUPAC name of 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one (CID 69083764) is 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one.
What is the SMILES notation for 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The canonical SMILES for 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one is COc1cccc(OC)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one?
The InChIKey is GOCCLYIBTKETEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO4/c1-28-17-6-4-7-18(29-2)20(17)15-5-3-8-19(27)26(15)12-13-9-10-16(14(22)11-13)30-21(23,24)25/h4,6-7,9-11,15H,3,5,8,12H2,1-2H3.
What are the key properties of 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one?
1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one has a molecular weight of 443.85 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-6-(2,6-dimethoxyphenyl)piperidin-2-one is sourced from PubChem (CID 69083764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).