1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine

C22H34FN5O3Si — CID 166058239

IUPAC1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine
SMILESCc1cccc(F)c1N1CCC(NCc2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C22H34FN5O3Si/c1-17-6-5-7-19(23)22(17)26-10-8-18(9-11-26)24-14-20-21(28(29)30)15-25-27(20)16-31-12-13-32(2,3)4/h5-7,15,18,24H,8-14,16H2,1-4H3
InChIKeyKQYDLVAHWCADGU-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.31
Rot. Bonds10

About 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine

1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine (PubChem CID 166058239) has the molecular formula C22H34FN5O3Si and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine
PubChem CID166058239
Molecular FormulaC22H34FN5O3Si
Molecular Weight463.63 g/mol
Exact Mass463.24
IUPAC Name1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine
SMILESCc1cccc(F)c1N1CCC(NCc2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C22H34FN5O3Si/c1-17-6-5-7-19(23)22(17)26-10-8-18(9-11-26)24-14-20-21(28(29)30)15-25-27(20)16-31-12-13-32(2,3)4/h5-7,15,18,24H,8-14,16H2,1-4H3
InChIKeyKQYDLVAHWCADGU-UHFFFAOYSA-N
XLogP4.31
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-[(7-nitroindazol-1-yl)methoxy]ethyl]silane
CID 171502060
1-(2-fluoro-6-methylphenyl)-N-[1-(1-methyl-4-nitropyrazol-3-yl)ethyl]piperidin-4-amine
CID 166058302
2-[[5-(3-chlorophenyl)-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123351166
1-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-7-(2-trimethylsilylethoxymethyl)-3,6-dihydropurin-2-one
CID 166058210
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
1-(2-fluoro-6-methylphenyl)-4-methyl-N-[(1-methyl-3-nitropyrazol-4-yl)methyl]piperidin-4-amine
CID 166058384
trimethyl-[2-[(5-nitropyrazol-1-yl)methoxy]ethyl]silane
CID 133058723
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
3-[1-(2-methyl-6-nitrophenyl)piperidin-4-yl]oxypropan-1-amine
CID 115553935
trimethyl-[2-[[4-methyl-5-[1-(2-nitrophenyl)piperidin-4-yl]imidazol-1-yl]methoxy]ethyl]silane
CID 156726733
N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 115307590
ethane;1-methyl-N-[(3-methyl-2-nitrophenyl)methyl]piperidin-4-amine
CID 142061578

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine?
The IUPAC name of 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine (CID 166058239) is 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine?
The canonical SMILES for 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine is Cc1cccc(F)c1N1CCC(NCc2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)CC1.
What is the InChIKey of 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine?
The InChIKey is KQYDLVAHWCADGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN5O3Si/c1-17-6-5-7-19(23)22(17)26-10-8-18(9-11-26)24-14-20-21(28(29)30)15-25-27(20)16-31-12-13-32(2,3)4/h5-7,15,18,24H,8-14,16H2,1-4H3.
What are the key properties of 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine?
1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine has a molecular weight of 463.63 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-methylphenyl)-N-[[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 166058239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).