[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate

C17H22F3N3O4 — CID 174841364

IUPAC[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3N3O4/c1-16(2,3)15(24)27-22-8-6-11(7-9-22)21-12-4-5-14(23(25)26)13(10-12)17(18,19)20/h4-5,10-11,21H,6-9H2,1-3H3
InChIKeySXARFDADBRIIHW-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.99
Rot. Bonds4

About [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174841364) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174841364
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3N3O4/c1-16(2,3)15(24)27-22-8-6-11(7-9-22)21-12-4-5-14(23(25)26)13(10-12)17(18,19)20/h4-5,10-11,21H,6-9H2,1-3H3
InChIKeySXARFDADBRIIHW-UHFFFAOYSA-N
XLogP3.99
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 91028767
[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl] acetate
CID 151649704
1-cyclopropylsulfonyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-amine
CID 133348555
1-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 61211812
tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate;4-fluoro-1-nitro-2-(trifluoromethyl)benzene
CID 162018616
2-[4-[3-(fluoromethyl)-4-nitroanilino]cyclohexyl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 118654234
2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetaldehyde
CID 130250385
1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-piperazin-1-ylbutan-1-one
CID 70845307
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
CID 87179646
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone;methane
CID 158285819
2-methyl-1-[4-(4-methylphenyl)piperazin-1-yl]-2-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxypropane-1-thione
CID 58118171

Frequently Asked Questions

What is the IUPAC name of [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174841364) is [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is SXARFDADBRIIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-16(2,3)15(24)27-22-8-6-11(7-9-22)21-12-4-5-14(23(25)26)13(10-12)17(18,19)20/h4-5,10-11,21H,6-9H2,1-3H3.
What are the key properties of [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 389.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174841364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).