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

C13H17F3N3O+ — CID 9204634

IUPACN-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide
SMILESC[NH+]1CCN(NC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3N3O/c1-18-6-8-19(9-7-18)17-12(20)10-2-4-11(5-3-10)13(14,15)16/h2-5H,6-9H2,1H3,(H,17,20)/p+1
InChIKeyHMKZFELMONZKCP-UHFFFAOYSA-O
MW288.29 g/mol
LogP0.18
Rot. Bonds2

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

N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide (PubChem CID 9204634) 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)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide
PubChem CID9204634
Molecular FormulaC13H17F3N3O+
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC NameN-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide
SMILESC[NH+]1CCN(NC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C13H16F3N3O/c1-18-6-8-19(9-7-18)17-12(20)10-2-4-11(5-3-10)13(14,15)16/h2-5H,6-9H2,1H3,(H,17,20)/p+1
InChIKeyHMKZFELMONZKCP-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)-3-(trifluoromethyl)benzamide
CID 7346548
N-(4-methylpiperazin-4-ium-1-yl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9204936
N-(4-methylpiperazin-4-ium-1-yl)-3-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 2316979
N-(azepan-1-ylcarbamoyl)-4-(trifluoromethyl)benzamide
CID 2743593
1-(4-methylpiperazin-4-ium-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 7470004
3-cyano-N-(4-methylpiperazin-4-ium-1-yl)benzamide
CID 9205107
4-[(4-methylpiperazin-1-yl)carbamoyl]benzoic acid
CID 83023034
3-methoxy-N-(4-methylpiperazin-4-ium-1-yl)-4-phenylmethoxybenzamide
CID 9204883
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-4-(trifluoromethyl)benzamide
CID 84861598
N-(1-phenylcyclopropyl)-4-(trifluoromethyl)benzamide
CID 110445847
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide (CID 9204634) is N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide is C[NH+]1CCN(NC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HMKZFELMONZKCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H16F3N3O/c1-18-6-8-19(9-7-18)17-12(20)10-2-4-11(5-3-10)13(14,15)16/h2-5H,6-9H2,1H3,(H,17,20)/p+1.
What are the key properties of N-(4-methylpiperazin-4-ium-1-yl)-4-(trifluoromethyl)benzamide?
N-(4-methylpiperazin-4-ium-1-yl)-4-(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)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 9204634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).