2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate

C30H38F3N3O4 — CID 159532342

IUPAC2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
SMILESCc1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)N2CCCCC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H37N3O2.C2HF3O2/c1-22-11-9-12-23(2)27(22)29-26(32)21-31(19-24-13-5-3-6-14-24)18-10-15-25(20-31)28(33)30-16-7-4-8-17-30;3-2(4,5)1(6)7/h3,5-6,9,11-14,25H,4,7-8,10,15-21H2,1-2H3;(H,6,7)
InChIKeyLIYDBQNZECEFPL-UHFFFAOYSA-N
MW561.65 g/mol
LogP3.98
Rot. Bonds6

About 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate

2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate (PubChem CID 159532342) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
PubChem CID159532342
Molecular FormulaC30H38F3N3O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate
SMILESCc1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)N2CCCCC2)C1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H37N3O2.C2HF3O2/c1-22-11-9-12-23(2)27(22)29-26(32)21-31(19-24-13-5-3-6-14-24)18-10-15-25(20-31)28(33)30-16-7-4-8-17-30;3-2(4,5)1(6)7/h3,5-6,9,11-14,25H,4,7-8,10,15-21H2,1-2H3;(H,6,7)
InChIKeyLIYDBQNZECEFPL-UHFFFAOYSA-N
XLogP3.98
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(2-methylpropyl)piperidin-1-ium-3-carboxamide bromide
CID 157157083
2-(1-benzyl-3-phenylazepan-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 155615730
[1-benzyl-1-[2-(2,6-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-yl] propanoate bromide
CID 155100276
methyl 2-[[2-[1-benzyl-3-(cyclohexylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]-3-methylbenzoate
CID 170269983
cyclohexyl 1-benzyl-1-[2-(2-methoxycarbonyl-6-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate
CID 155615585
N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate
CID 155100192
2-(1-benzylazepan-1-ium-1-yl)-N-(2-cyano-6-methylphenyl)acetamide
CID 168813709
2-(1-benzylazepan-1-ium-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 155615086
methyl 2-[[2-(1-benzylazepan-1-ium-1-yl)acetyl]amino]-3-methylbenzoate bromide
CID 155098868
2-[3-(2-cyclopentylacetyl)-1-ethylpiperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;yttrium
CID 159372449
2-(1-benzylpyrrolidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 155614995
N-(2,6-dimethylphenyl)-2-(1-ethyl-3-phenylpiperidin-1-ium-1-yl)acetamide
CID 155101169

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate?
The IUPAC name of 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate (CID 159532342) is 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate?
The canonical SMILES for 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate is Cc1cccc(C)c1NC(=O)C[N+]1(Cc2ccccc2)CCCC(C(=O)N2CCCCC2)C1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate?
The InChIKey is LIYDBQNZECEFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2.C2HF3O2/c1-22-11-9-12-23(2)27(22)29-26(32)21-31(19-24-13-5-3-6-14-24)18-10-15-25(20-31)28(33)30-16-7-4-8-17-30;3-2(4,5)1(6)7/h3,5-6,9,11-14,25H,4,7-8,10,15-21H2,1-2H3;(H,6,7).
What are the key properties of 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate?
2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate has a molecular weight of 561.65 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-(piperidine-1-carbonyl)piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)acetamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 159532342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).