3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride

C21H31Cl2F3N4O2 — CID 87661242

IUPAC3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCN1CCN(CCC(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)CC1.Cl.Cl
InChIInChI=1S/C21H29F3N4O2.2ClH/c1-26-11-13-27(14-12-26)8-7-20(29)28-9-5-19(6-10-28)25-30-16-17-3-2-4-18(15-17)21(22,23)24;;/h2-4,15H,5-14,16H2,1H3;2*1H
InChIKeyZDXIMCSANCEVBI-UHFFFAOYSA-N
MW499.41 g/mol
LogP3.68
Rot. Bonds6

About 3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride

3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 87661242) has the molecular formula C21H31Cl2F3N4O2 and a molecular weight of 499.41 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride
PubChem CID87661242
Molecular FormulaC21H31Cl2F3N4O2
Molecular Weight499.41 g/mol
Exact Mass498.18
IUPAC Name3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCN1CCN(CCC(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)CC1.Cl.Cl
InChIInChI=1S/C21H29F3N4O2.2ClH/c1-26-11-13-27(14-12-26)8-7-20(29)28-9-5-19(6-10-28)25-30-16-17-3-2-4-18(15-17)21(22,23)24;;/h2-4,15H,5-14,16H2,1H3;2*1H
InChIKeyZDXIMCSANCEVBI-UHFFFAOYSA-N
XLogP3.68
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride (CID 87661242) is 3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride is CN1CCN(CCC(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)CC1.Cl.Cl.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is ZDXIMCSANCEVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2.2ClH/c1-26-11-13-27(14-12-26)8-7-20(29)28-9-5-19(6-10-28)25-30-16-17-3-2-4-18(15-17)21(22,23)24;;/h2-4,15H,5-14,16H2,1H3;2*1H.
What are the key properties of 3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride?
3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 499.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 87661242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).