6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one

C21H22F3NO3 — CID 69082473

IUPAC6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(C)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c1-14-5-3-7-18(27-2)20(14)17-6-4-8-19(26)25(17)13-15-9-11-16(12-10-15)28-21(22,23)24/h3,5,7,9-12,17H,4,6,8,13H2,1-2H3
InChIKeyANPHWRACPLYYJJ-UHFFFAOYSA-N
MW393.41 g/mol
LogP5.16
Rot. Bonds5

About 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one

6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (PubChem CID 69082473) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
PubChem CID69082473
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
SMILESCOc1cccc(C)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO3/c1-14-5-3-7-18(27-2)20(14)17-6-4-8-19(26)25(17)13-15-9-11-16(12-10-15)28-21(22,23)24/h3,5,7,9-12,17H,4,6,8,13H2,1-2H3
InChIKeyANPHWRACPLYYJJ-UHFFFAOYSA-N
XLogP5.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The IUPAC name of 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one (CID 69082473) is 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The canonical SMILES for 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is COc1cccc(C)c1C1CCCC(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
The InChIKey is ANPHWRACPLYYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-14-5-3-7-18(27-2)20(14)17-6-4-8-19(26)25(17)13-15-9-11-16(12-10-15)28-21(22,23)24/h3,5,7,9-12,17H,4,6,8,13H2,1-2H3.
What are the key properties of 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one?
6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one has a molecular weight of 393.41 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxy-6-methylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 69082473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).