2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide

C21H23Cl2FN4O6 — CID 163994338

IUPAC2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1CCN(NC(=O)COc2ccc(Cl)c([NH+]([O-])O)c2)CC1
InChIInChI=1S/C21H23Cl2FN4O6/c22-16-3-1-14(9-18(16)24)33-11-20(29)25-13-5-7-27(8-6-13)26-21(30)12-34-15-2-4-17(23)19(10-15)28(31)32/h1-4,9-10,13,28,31H,5-8,11-12H2,(H,25,29)(H,26,30)
InChIKeyUDJLCONMQKAWKZ-UHFFFAOYSA-N
MW517.34 g/mol
LogP1.61
Rot. Bonds9

About 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide

2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide (PubChem CID 163994338) has the molecular formula C21H23Cl2FN4O6 and a molecular weight of 517.34 g/mol. Its IUPAC name is 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide
PubChem CID163994338
Molecular FormulaC21H23Cl2FN4O6
Molecular Weight517.34 g/mol
Exact Mass516.10
IUPAC Name2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide
SMILESO=C(COc1ccc(Cl)c(F)c1)NC1CCN(NC(=O)COc2ccc(Cl)c([NH+]([O-])O)c2)CC1
InChIInChI=1S/C21H23Cl2FN4O6/c22-16-3-1-14(9-18(16)24)33-11-20(29)25-13-5-7-27(8-6-13)26-21(30)12-34-15-2-4-17(23)19(10-15)28(31)32/h1-4,9-10,13,28,31H,5-8,11-12H2,(H,25,29)(H,26,30)
InChIKeyUDJLCONMQKAWKZ-UHFFFAOYSA-N
XLogP1.61
TPSA127.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminopiperidin-1-yl)-2-(4-chloro-3-fluorophenoxy)acetamide
CID 146457725
2-(4-chloro-3-fluorophenoxy)-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]acetamide
CID 146458131
[1-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-4-yl]methyl carbamate
CID 175222959
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458048
2-(4-chloro-3-fluorophenoxy)-N-[1-(2-cyclobutyloxyacetyl)piperidin-4-yl]acetamide
CID 139517542
2-(4-chloro-3-fluorophenoxy)-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 146457928
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(3,4-dichlorophenoxy)acetamide
CID 46596758
2-(4-chloro-3-fluorophenoxy)-N-[1-[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]piperidin-4-yl]acetamide
CID 139517499
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
7-chloro-N-[1-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]piperidin-4-yl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carboxamide
CID 146457739
7-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]cyclohexyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 155386722
2-(4-chloro-3-fluorophenoxy)-N-[4-[5-[3-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]acetamide
CID 165399670

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide (CID 163994338) is 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide is O=C(COc1ccc(Cl)c(F)c1)NC1CCN(NC(=O)COc2ccc(Cl)c([NH+]([O-])O)c2)CC1.
What is the InChIKey of 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide?
The InChIKey is UDJLCONMQKAWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2FN4O6/c22-16-3-1-14(9-18(16)24)33-11-20(29)25-13-5-7-27(8-6-13)26-21(30)12-34-15-2-4-17(23)19(10-15)28(31)32/h1-4,9-10,13,28,31H,5-8,11-12H2,(H,25,29)(H,26,30).
What are the key properties of 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide?
2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide has a molecular weight of 517.34 g/mol, XLogP of 1.61, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]amino]-2-oxoethoxy]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163994338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).