3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

C21H25F3N3O2+ — CID 7289369

IUPAC3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1ccccc1N1CC[NH+](CCC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-16-4-2-3-5-19(16)27-14-12-26(13-15-27)11-10-20(28)25-17-6-8-18(9-7-17)29-21(22,23)24/h2-9H,10-15H2,1H3,(H,25,28)/p+1
InChIKeyYOIOQJLAVNTXKL-UHFFFAOYSA-O
MW408.44 g/mol
LogP2.63
Rot. Bonds6

About 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide

3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 7289369) has the molecular formula C21H25F3N3O2+ and a molecular weight of 408.44 g/mol. Its IUPAC name is 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID7289369
Molecular FormulaC21H25F3N3O2+
Molecular Weight408.44 g/mol
Exact Mass408.19
IUPAC Name3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCc1ccccc1N1CC[NH+](CCC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H24F3N3O2/c1-16-4-2-3-5-19(16)27-14-12-26(13-15-27)11-10-20(28)25-17-6-8-18(9-7-17)29-21(22,23)24/h2-9H,10-15H2,1H3,(H,25,28)/p+1
InChIKeyYOIOQJLAVNTXKL-UHFFFAOYSA-O
XLogP2.63
TPSA46.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-N-phenylpropanamide
CID 4742313
3-[4-(cyanomethyl)piperazine-1,4-diium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 4577522
2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2062138
2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9338914
3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylphenyl)propanamide
CID 7460118
propyl 4-[[2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetyl]amino]benzoate
CID 8725016
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
[4-(2-methylphenyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 40676851
2-[4-(2-methoxyacetyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020903
N-(4-methoxyphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 3155501
2-[4-(pyridine-2-carbonyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020877
2-(4-methylpiperidin-1-ium-1-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7266495

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 7289369) is 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is Cc1ccccc1N1CC[NH+](CCC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is YOIOQJLAVNTXKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24F3N3O2/c1-16-4-2-3-5-19(16)27-14-12-26(13-15-27)11-10-20(28)25-17-6-8-18(9-7-17)29-21(22,23)24/h2-9H,10-15H2,1H3,(H,25,28)/p+1.
What are the key properties of 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 408.44 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 7289369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).