3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride

C20H29ClF3N3O2 — CID 87661754

IUPAC3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCC(C)CNCCC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C20H28F3N3O2.ClH/c1-15(2)13-24-9-6-19(27)26-10-7-18(8-11-26)25-28-14-16-4-3-5-17(12-16)20(21,22)23;/h3-5,12,15,24H,6-11,13-14H2,1-2H3;1H
InChIKeyBAQGBGNQLCWXIQ-UHFFFAOYSA-N
MW435.92 g/mol
LogP4.26
Rot. Bonds8

About 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride

3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 87661754) has the molecular formula C20H29ClF3N3O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID87661754
Molecular FormulaC20H29ClF3N3O2
Molecular Weight435.92 g/mol
Exact Mass435.19
IUPAC Name3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCC(C)CNCCC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C20H28F3N3O2.ClH/c1-15(2)13-24-9-6-19(27)26-10-7-18(8-11-26)25-28-14-16-4-3-5-17(12-16)20(21,22)23;/h3-5,12,15,24H,6-11,13-14H2,1-2H3;1H
InChIKeyBAQGBGNQLCWXIQ-UHFFFAOYSA-N
XLogP4.26
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride (CID 87661754) is 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride is CC(C)CNCCC(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is BAQGBGNQLCWXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2.ClH/c1-15(2)13-24-9-6-19(27)26-10-7-18(8-11-26)25-28-14-16-4-3-5-17(12-16)20(21,22)23;/h3-5,12,15,24H,6-11,13-14H2,1-2H3;1H.
What are the key properties of 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 435.92 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 87661754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).