2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride

C21H24ClF3N4O4S — CID 86636710

IUPAC2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
SMILESCl.NCC(=O)Nc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N4O4S.ClH/c22-21(23,24)16-3-1-2-15(12-16)14-32-27-18-8-10-28(11-9-18)33(30,31)19-6-4-17(5-7-19)26-20(29)13-25;/h1-7,12H,8-11,13-14,25H2,(H,26,29);1H
InChIKeyGLRAANFTIMTMGJ-UHFFFAOYSA-N
MW520.96 g/mol
LogP3.38
Rot. Bonds7

About 2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride

2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride (PubChem CID 86636710) has the molecular formula C21H24ClF3N4O4S and a molecular weight of 520.96 g/mol. Its IUPAC name is 2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
PubChem CID86636710
Molecular FormulaC21H24ClF3N4O4S
Molecular Weight520.96 g/mol
Exact Mass520.12
IUPAC Name2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride
SMILESCl.NCC(=O)Nc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C21H23F3N4O4S.ClH/c22-21(23,24)16-3-1-2-15(12-16)14-32-27-18-8-10-28(11-9-18)33(30,31)19-6-4-17(5-7-19)26-20(29)13-25;/h1-7,12H,8-11,13-14,25H2,(H,26,29);1H
InChIKeyGLRAANFTIMTMGJ-UHFFFAOYSA-N
XLogP3.38
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.96
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride (CID 86636710) is 2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride is Cl.NCC(=O)Nc1ccc(S(=O)(=O)N2CCC(=NOCc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride?
The InChIKey is GLRAANFTIMTMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4S.ClH/c22-21(23,24)16-3-1-2-15(12-16)14-32-27-18-8-10-28(11-9-18)33(30,31)19-6-4-17(5-7-19)26-20(29)13-25;/h1-7,12H,8-11,13-14,25H2,(H,26,29);1H.
What are the key properties of 2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride?
2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride has a molecular weight of 520.96 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-[[3-(trifluoromethyl)phenyl]methoxyimino]piperidin-1-yl]sulfonylphenyl]acetamide;hydrochloride is sourced from PubChem (CID 86636710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).