2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone

C17H24Br6N2O2 — CID 20741078

IUPAC2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CCCC2CCN(C(=O)C(Br)(Br)Br)CC2)CC1)C(Br)(Br)Br
InChIInChI=1S/C17H24Br6N2O2/c18-16(19,20)14(26)24-8-4-12(5-9-24)2-1-3-13-6-10-25(11-7-13)15(27)17(21,22)23/h12-13H,1-11H2
InChIKeyJPMJGGDIGDBDJZ-UHFFFAOYSA-N
MW767.81 g/mol
LogP6.31
Rot. Bonds4

About 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone

2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone (PubChem CID 20741078) has the molecular formula C17H24Br6N2O2 and a molecular weight of 767.81 g/mol. Its IUPAC name is 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone
PubChem CID20741078
Molecular FormulaC17H24Br6N2O2
Molecular Weight767.81 g/mol
Exact Mass761.69
IUPAC Name2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone
SMILESO=C(N1CCC(CCCC2CCN(C(=O)C(Br)(Br)Br)CC2)CC1)C(Br)(Br)Br
InChIInChI=1S/C17H24Br6N2O2/c18-16(19,20)14(26)24-8-4-12(5-9-24)2-1-3-13-6-10-25(11-7-13)15(27)17(21,22)23/h12-13H,1-11H2
InChIKeyJPMJGGDIGDBDJZ-UHFFFAOYSA-N
XLogP6.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.81
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
CID 91694707
bis[4-(4-hydroxybutyl)piperidin-1-yl]methanone
CID 151322497
diazanium;4-[3-(1-dithiocarboxypiperidin-4-yl)propyl]piperidine-1-carbodithioic acid
CID 126960093
4-butyl-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 22970129
1-(4-heptylpiperidin-1-yl)ethanone
CID 155216374
2-bromo-2-methyl-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 114329107
2-bromo-2-methyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 114328312
1-[4-[3-(methylamino)propyl]piperidin-1-yl]ethanone
CID 166684108
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
4-[3-(methylamino)propyl]piperidine-1-carboxylic acid
CID 154017805
1-[4-(2,2,2-tribromoacetyl)piperazin-1-yl]prop-2-en-1-one
CID 58764863

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone (CID 20741078) is 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone is O=C(N1CCC(CCCC2CCN(C(=O)C(Br)(Br)Br)CC2)CC1)C(Br)(Br)Br.
What is the InChIKey of 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone?
The InChIKey is JPMJGGDIGDBDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Br6N2O2/c18-16(19,20)14(26)24-8-4-12(5-9-24)2-1-3-13-6-10-25(11-7-13)15(27)17(21,22)23/h12-13H,1-11H2.
What are the key properties of 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone?
2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone has a molecular weight of 767.81 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tribromo-1-[4-[3-[1-(2,2,2-tribromoacetyl)piperidin-4-yl]propyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 20741078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).