1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride

C17H24ClF3N4O3 — CID 119544614

IUPAC1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C17H23F3N4O3.ClH/c1-21-11-12-5-8-23(9-6-12)16(25)4-7-22-14-3-2-13(17(18,19)20)10-15(14)24(26)27;/h2-3,10,12,21-22H,4-9,11H2,1H3;1H
InChIKeyBBIIVIWCGSZLLI-UHFFFAOYSA-N
MW424.85 g/mol
LogP3.30
Rot. Bonds7

About 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride

1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride (PubChem CID 119544614) has the molecular formula C17H24ClF3N4O3 and a molecular weight of 424.85 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
PubChem CID119544614
Molecular FormulaC17H24ClF3N4O3
Molecular Weight424.85 g/mol
Exact Mass424.15
IUPAC Name1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride
SMILESCNCC1CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.Cl
InChIInChI=1S/C17H23F3N4O3.ClH/c1-21-11-12-5-8-23(9-6-12)16(25)4-7-22-14-3-2-13(17(18,19)20)10-15(14)24(26)27;/h2-3,10,12,21-22H,4-9,11H2,1H3;1H
InChIKeyBBIIVIWCGSZLLI-UHFFFAOYSA-N
XLogP3.30
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 119396680
1-[4-(azepan-1-ylmethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837614
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 56512140
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 120816029
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
N,N-diethyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazine-1-carboxamide
CID 46432136
1-(2,2-dimethylmorpholin-4-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 86981354
3-methyl-1-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119256136
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 134063660

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride (CID 119544614) is 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride is CNCC1CCN(C(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.Cl.
What is the InChIKey of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride?
The InChIKey is BBIIVIWCGSZLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O3.ClH/c1-21-11-12-5-8-23(9-6-12)16(25)4-7-22-14-3-2-13(17(18,19)20)10-15(14)24(26)27;/h2-3,10,12,21-22H,4-9,11H2,1H3;1H.
What are the key properties of 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride?
1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride has a molecular weight of 424.85 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one;hydrochloride is sourced from PubChem (CID 119544614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).