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

C20H29ClF3N3O2 — CID 24812497

IUPAC(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C20H28F3N3O2.ClH/c1-14(2)11-18(24-3)19(27)26-9-7-17(8-10-26)25-28-13-15-5-4-6-16(12-15)20(21,22)23;/h4-6,12,14,18,24H,7-11,13H2,1-3H3;1H/t18-;/m0./s1
InChIKeyOQXLMIXREDGQRR-FERBBOLQSA-N
MW435.92 g/mol
LogP4.26
Rot. Bonds7

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

(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride (PubChem CID 24812497) has the molecular formula C20H29ClF3N3O2 and a molecular weight of 435.92 g/mol. Its IUPAC name is (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
PubChem CID24812497
Molecular FormulaC20H29ClF3N3O2
Molecular Weight435.92 g/mol
Exact Mass435.19
IUPAC Name(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride
SMILESCN[C@@H](CC(C)C)C(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.Cl
InChIInChI=1S/C20H28F3N3O2.ClH/c1-14(2)11-18(24-3)19(27)26-9-7-17(8-10-26)25-28-13-15-5-4-6-16(12-15)20(21,22)23;/h4-6,12,14,18,24H,7-11,13H2,1-3H3;1H/t18-;/m0./s1
InChIKeyOQXLMIXREDGQRR-FERBBOLQSA-N
XLogP4.26
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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': '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 (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride?
The IUPAC name of (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride (CID 24812497) is (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride.
What is the SMILES notation for (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride?
The canonical SMILES for (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride is CN[C@@H](CC(C)C)C(=O)N1CCC(=NOCc2cccc(C(F)(F)F)c2)CC1.Cl.
What is the InChIKey of (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride?
The InChIKey is OQXLMIXREDGQRR-FERBBOLQSA-N. The full InChI is InChI=1S/C20H28F3N3O2.ClH/c1-14(2)11-18(24-3)19(27)26-9-7-17(8-10-26)25-28-13-15-5-4-6-16(12-15)20(21,22)23;/h4-6,12,14,18,24H,7-11,13H2,1-3H3;1H/t18-;/m0./s1.
What are the key properties of (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride?
(2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride has a molecular weight of 435.92 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]pentan-1-one;hydrochloride is sourced from PubChem (CID 24812497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).