5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride

C12H18ClF3N4O2 — CID 120813048

IUPAC5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCC(N2CCNCC2)C(F)(F)F)no1.Cl
InChIInChI=1S/C12H17F3N4O2.ClH/c1-8-6-9(18-21-8)11(20)17-7-10(12(13,14)15)19-4-2-16-3-5-19;/h6,10,16H,2-5,7H2,1H3,(H,17,20);1H
InChIKeyXCHDKAPVCGNNQE-UHFFFAOYSA-N
MW342.75 g/mol
LogP0.97
Rot. Bonds4

About 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride

5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride (PubChem CID 120813048) has the molecular formula C12H18ClF3N4O2 and a molecular weight of 342.75 g/mol. Its IUPAC name is 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride
PubChem CID120813048
Molecular FormulaC12H18ClF3N4O2
Molecular Weight342.75 g/mol
Exact Mass342.11
IUPAC Name5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)NCC(N2CCNCC2)C(F)(F)F)no1.Cl
InChIInChI=1S/C12H17F3N4O2.ClH/c1-8-6-9(18-21-8)11(20)17-7-10(12(13,14)15)19-4-2-16-3-5-19;/h6,10,16H,2-5,7H2,1H3,(H,17,20);1H
InChIKeyXCHDKAPVCGNNQE-UHFFFAOYSA-N
XLogP0.97
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.75
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 120811231
6-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811330
5-pyridin-3-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 120810621
5-bromo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridine-2-carboxamide;dihydrochloride
CID 120811854
2,5-dimethyl-1-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrrole-3-carboxamide;hydrochloride
CID 120813412
4-tert-butyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120811336
1-tert-butyl-5-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyrazole-3-carboxamide
CID 120812919
3-methyl-6-propan-2-yl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 120813353
4-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-3-carboxamide;hydrochloride
CID 120811888
2,4-dimethyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide
CID 120813497
4-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 120810936
1-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 120811577

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride?
The IUPAC name of 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride (CID 120813048) is 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride?
The canonical SMILES for 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride is Cc1cc(C(=O)NCC(N2CCNCC2)C(F)(F)F)no1.Cl.
What is the InChIKey of 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride?
The InChIKey is XCHDKAPVCGNNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O2.ClH/c1-8-6-9(18-21-8)11(20)17-7-10(12(13,14)15)19-4-2-16-3-5-19;/h6,10,16H,2-5,7H2,1H3,(H,17,20);1H.
What are the key properties of 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride?
5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride has a molecular weight of 342.75 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1,2-oxazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 120813048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).