N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide

C13H17F3N3O+ — CID 7346548

IUPACN-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide
SMILESC[NH+]1CCN(NC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H16F3N3O/c1-18-5-7-19(8-6-18)17-12(20)10-3-2-4-11(9-10)13(14,15)16/h2-4,9H,5-8H2,1H3,(H,17,20)/p+1
InChIKeyHUYIFMZIXYKUER-UHFFFAOYSA-O
MW288.29 g/mol
LogP0.18
Rot. Bonds2

About N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide

N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide (PubChem CID 7346548) has the molecular formula C13H17F3N3O+ and a molecular weight of 288.29 g/mol. Its IUPAC name is N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide
PubChem CID7346548
Molecular FormulaC13H17F3N3O+
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC NameN-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide
SMILESC[NH+]1CCN(NC(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H16F3N3O/c1-18-5-7-19(8-6-18)17-12(20)10-3-2-4-11(9-10)13(14,15)16/h2-4,9H,5-8H2,1H3,(H,17,20)/p+1
InChIKeyHUYIFMZIXYKUER-UHFFFAOYSA-O
XLogP0.18
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide
CID 9204634
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9204673
N-(4-methylpiperazin-4-ium-1-yl)-3-nitrobenzamide
CID 7722119
N-(4-methylpiperazin-4-ium-1-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9204936
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide
CID 9204955
[[3-(trifluoromethyl)benzoyl]amino] acetate
CID 87589767
3-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methylpiperazin-4-ium-1-yl)benzamide
CID 9204709
N-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 69170249
N-methylsulfonyl-3-(trifluoromethyl)benzamide
CID 47232687
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 7470004
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide (CID 7346548) is N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide is C[NH+]1CCN(NC(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide?
The InChIKey is HUYIFMZIXYKUER-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16F3N3O/c1-18-5-7-19(8-6-18)17-12(20)10-3-2-4-11(9-10)13(14,15)16/h2-4,9H,5-8H2,1H3,(H,17,20)/p+1.
What are the key properties of N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide?
N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 288.29 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpiperazin-4-ium-1-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 7346548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).