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

C20H27ClF3N3O3 — CID 87662079

IUPAC3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCOCC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H26F3N3O3.ClH/c21-20(22,23)17-3-1-2-16(14-17)15-29-24-18-4-8-26(9-5-18)19(27)6-7-25-10-12-28-13-11-25;/h1-3,14H,4-13,15H2;1H
InChIKeyWNOLPGKBWICSJL-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.34
Rot. Bonds6

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

3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride (PubChem CID 87662079) has the molecular formula C20H27ClF3N3O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
PubChem CID87662079
Molecular FormulaC20H27ClF3N3O3
Molecular Weight449.90 g/mol
Exact Mass449.17
IUPAC Name3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCN1CCOCC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H26F3N3O3.ClH/c21-20(22,23)17-3-1-2-16(14-17)15-29-24-18-4-8-26(9-5-18)19(27)6-7-25-10-12-28-13-11-25;/h1-3,14H,4-13,15H2;1H
InChIKeyWNOLPGKBWICSJL-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.34
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-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The IUPAC name of 3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride (CID 87662079) is 3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The canonical SMILES for 3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride is Cl.O=C(CCN1CCOCC1)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
The InChIKey is WNOLPGKBWICSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3.ClH/c21-20(22,23)17-3-1-2-16(14-17)15-29-24-18-4-8-26(9-5-18)19(27)6-7-25-10-12-28-13-11-25;/h1-3,14H,4-13,15H2;1H.
What are the key properties of 3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride?
3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride has a molecular weight of 449.90 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 87662079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).