[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

C16H18F3N3O7S — CID 16962250

IUPAC[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18F3N3O7S/c1-30(27,28)21-6-4-10(5-7-21)15(24)29-9-14(23)20-12-3-2-11(16(17,18)19)8-13(12)22(25)26/h2-3,8,10H,4-7,9H2,1H3,(H,20,23)
InChIKeyJZNCXMXQTBZISU-UHFFFAOYSA-N
MW453.40 g/mol
LogP1.77
Rot. Bonds6

About [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 16962250) has the molecular formula C16H18F3N3O7S and a molecular weight of 453.40 g/mol. Its IUPAC name is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID16962250
Molecular FormulaC16H18F3N3O7S
Molecular Weight453.40 g/mol
Exact Mass453.08
IUPAC Name[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
SMILESCS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H18F3N3O7S/c1-30(27,28)21-6-4-10(5-7-21)15(24)29-9-14(23)20-12-3-2-11(16(17,18)19)8-13(12)22(25)26/h2-3,8,10H,4-7,9H2,1H3,(H,20,23)
InChIKeyJZNCXMXQTBZISU-UHFFFAOYSA-N
XLogP1.77
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011903
(3,3-dimethyl-2-oxobutyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 7894519
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 32502846
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenoxypropanoate
CID 9139932
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837741
[2-(2-nitroanilino)-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 4831651
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24687326
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 46793284
[2-(2-nitroanilino)-2-oxoethyl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 46812419
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 33278416
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 7148792
N-[2-nitro-4-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 139638246

Frequently Asked Questions

What is the IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate (CID 16962250) is [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is CS(=O)(=O)N1CCC(C(=O)OCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is JZNCXMXQTBZISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O7S/c1-30(27,28)21-6-4-10(5-7-21)15(24)29-9-14(23)20-12-3-2-11(16(17,18)19)8-13(12)22(25)26/h2-3,8,10H,4-7,9H2,1H3,(H,20,23).
What are the key properties of [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate?
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 453.40 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 16962250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).