5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride

C13H18BrCl2F3N4O — CID 120811854

IUPAC5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc(Br)cn1
InChIInChI=1S/C13H16BrF3N4O.2ClH/c14-9-1-2-10(19-7-9)12(22)20-8-11(13(15,16)17)21-5-3-18-4-6-21;;/h1-2,7,11,18H,3-6,8H2,(H,20,22);2*1H
InChIKeyDXYVVYQDSIERKX-UHFFFAOYSA-N
MW454.12 g/mol
LogP2.25
Rot. Bonds4

About 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride

5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride (PubChem CID 120811854) has the molecular formula C13H18BrCl2F3N4O and a molecular weight of 454.12 g/mol. Its IUPAC name is 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
PubChem CID120811854
Molecular FormulaC13H18BrCl2F3N4O
Molecular Weight454.12 g/mol
Exact Mass452.00
IUPAC Name5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc(Br)cn1
InChIInChI=1S/C13H16BrF3N4O.2ClH/c14-9-1-2-10(19-7-9)12(22)20-8-11(13(15,16)17)21-5-3-18-4-6-21;;/h1-2,7,11,18H,3-6,8H2,(H,20,22);2*1H
InChIKeyDXYVVYQDSIERKX-UHFFFAOYSA-N
XLogP2.25
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.12
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-methyl-5-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2,5-dicarboxamide;hydrochloride
CID 120813656
5-bromo-2-fluoro-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120813796
6-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811330
5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)furan-2-carboxamide;hydrochloride
CID 120812658
5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride
CID 120813048
6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyridine-3-carboxamide
CID 120812673
6-(pyrrolidine-1-carbonyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide
CID 120812339
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
1-benzyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide;hydrochloride
CID 120811194
3-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-carboxamide
CID 120813763
4-pyrazol-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide
CID 120810575
2-piperidin-1-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrimidine-4-carboxamide
CID 120810967

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride?
The IUPAC name of 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride (CID 120811854) is 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride?
The canonical SMILES for 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCC(N1CCNCC1)C(F)(F)F)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride?
The InChIKey is DXYVVYQDSIERKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N4O.2ClH/c14-9-1-2-10(19-7-9)12(22)20-8-11(13(15,16)17)21-5-3-18-4-6-21;;/h1-2,7,11,18H,3-6,8H2,(H,20,22);2*1H.
What are the key properties of 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride?
5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride has a molecular weight of 454.12 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120811854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).