3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one

C20H28F3N3O2 — CID 76698520

IUPAC3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one
SMILESCC(C)CC(N)CC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-14(2)10-17(24)12-19(27)26-8-6-18(7-9-26)25-28-13-15-4-3-5-16(11-15)20(21,22)23/h3-5,11,14,17H,6-10,12-13,24H2,1-2H3
InChIKeyWJCYOZMABPIYHP-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.96
Rot. Bonds7

About 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one

3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one (PubChem CID 76698520) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one
PubChem CID76698520
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one
SMILESCC(C)CC(N)CC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H28F3N3O2/c1-14(2)10-17(24)12-19(27)26-8-6-18(7-9-26)25-28-13-15-4-3-5-16(11-15)20(21,22)23/h3-5,11,14,17H,6-10,12-13,24H2,1-2H3
InChIKeyWJCYOZMABPIYHP-UHFFFAOYSA-N
XLogP3.96
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one?
The IUPAC name of 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one (CID 76698520) is 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one is CC(C)CC(N)CC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one?
The InChIKey is WJCYOZMABPIYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-14(2)10-17(24)12-19(27)26-8-6-18(7-9-26)25-28-13-15-4-3-5-16(11-15)20(21,22)23/h3-5,11,14,17H,6-10,12-13,24H2,1-2H3.
What are the key properties of 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one?
3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one has a molecular weight of 399.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 76698520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).