3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide

C22H25F3N3O2+ — CID 9021245

IUPAC3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)NCC(=O)N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H24F3N3O2/c1-16-4-2-6-18(12-16)21(30)26-14-20(29)28-10-8-27(9-11-28)15-17-5-3-7-19(13-17)22(23,24)25/h2-7,12-13H,8-11,14-15H2,1H3,(H,26,30)/p+1
InChIKeySKPFWJUAYPUZSH-UHFFFAOYSA-O
MW420.46 g/mol
LogP1.67
Rot. Bonds5

About 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide

3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide (PubChem CID 9021245) has the molecular formula C22H25F3N3O2+ and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
PubChem CID9021245
Molecular FormulaC22H25F3N3O2+
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)NCC(=O)N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C22H24F3N3O2/c1-16-4-2-6-18(12-16)21(30)26-14-20(29)28-10-8-27(9-11-28)15-17-5-3-7-19(13-17)22(23,24)25/h2-7,12-13H,8-11,14-15H2,1H3,(H,26,30)/p+1
InChIKeySKPFWJUAYPUZSH-UHFFFAOYSA-O
XLogP1.67
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
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N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-3,4-dichlorobenzamide
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3-methyl-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]benzamide
CID 26870185
N-(3-methylphenyl)-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]acetamide
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N-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-4-bromobenzamide
CID 2420335
2,3-dihydro-1H-inden-5-yl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]methanone
CID 9021239
N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3-methylbenzamide
CID 9369355
N-(2-oxopropyl)-3-(trifluoromethyl)benzamide
CID 64997394
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 141274805
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide (CID 9021245) is 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide is Cc1cccc(C(=O)NCC(=O)N2CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide?
The InChIKey is SKPFWJUAYPUZSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24F3N3O2/c1-16-4-2-6-18(12-16)21(30)26-14-20(29)28-10-8-27(9-11-28)15-17-5-3-7-19(13-17)22(23,24)25/h2-7,12-13H,8-11,14-15H2,1H3,(H,26,30)/p+1.
What are the key properties of 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide?
3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide has a molecular weight of 420.46 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]ethyl]benzamide is sourced from PubChem (CID 9021245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).