2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride

C19H27ClF3N3O2 — CID 87660602

IUPAC2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCC(C)CC(N)C(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C19H26F3N3O2.ClH/c1-13(2)10-17(23)18(26)25-8-6-16(7-9-25)24-27-12-14-4-3-5-15(11-14)19(20,21)22;/h3-5,11,13,17H,6-10,12,23H2,1-2H3;1H
InChIKeyDJLADKJCQBABBZ-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.00
Rot. Bonds6

About 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride

2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride (PubChem CID 87660602) has the molecular formula C19H27ClF3N3O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
PubChem CID87660602
Molecular FormulaC19H27ClF3N3O2
Molecular Weight421.89 g/mol
Exact Mass421.17
IUPAC Name2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCC(C)CC(N)C(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C19H26F3N3O2.ClH/c1-13(2)10-17(23)18(26)25-8-6-16(7-9-25)24-27-12-14-4-3-5-15(11-14)19(20,21)22;/h3-5,11,13,17H,6-10,12,23H2,1-2H3;1H
InChIKeyDJLADKJCQBABBZ-UHFFFAOYSA-N
XLogP4.00
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.00
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 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride (CID 87660602) is 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride is CC(C)CC(N)C(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride?
The InChIKey is DJLADKJCQBABBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O2.ClH/c1-13(2)10-17(23)18(26)25-8-6-16(7-9-25)24-27-12-14-4-3-5-15(11-14)19(20,21)22;/h3-5,11,13,17H,6-10,12,23H2,1-2H3;1H.
What are the key properties of 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride?
2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride has a molecular weight of 421.89 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 87660602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).