[6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate

C24H32FN5O5 — CID 166559405

IUPAC[6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate
SMILESCn1nnc(-c2ccc(OOC(=O)C3CCCCC3)c(CF)n2)c1COC(=O)NCCC1CCC1
InChIInChI=1S/C24H32FN5O5/c1-30-20(15-33-24(32)26-13-12-16-6-5-7-16)22(28-29-30)18-10-11-21(19(14-25)27-18)34-35-23(31)17-8-3-2-4-9-17/h10-11,16-17H,2-9,12-15H2,1H3,(H,26,32)
InChIKeyALKGGDIHLDTDJK-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.18
Rot. Bonds10

About [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate

[6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate (PubChem CID 166559405) has the molecular formula C24H32FN5O5 and a molecular weight of 489.55 g/mol. Its IUPAC name is [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate.

Molecular Properties

Compound Name[6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate
PubChem CID166559405
Molecular FormulaC24H32FN5O5
Molecular Weight489.55 g/mol
Exact Mass489.24
IUPAC Name[6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate
SMILESCn1nnc(-c2ccc(OOC(=O)C3CCCCC3)c(CF)n2)c1COC(=O)NCCC1CCC1
InChIInChI=1S/C24H32FN5O5/c1-30-20(15-33-24(32)26-13-12-16-6-5-7-16)22(28-29-30)18-10-11-21(19(14-25)27-18)34-35-23(31)17-8-3-2-4-9-17/h10-11,16-17H,2-9,12-15H2,1H3,(H,26,32)
InChIKeyALKGGDIHLDTDJK-UHFFFAOYSA-N
XLogP4.18
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-cyclopropyl-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]triazol-4-yl]-3-pyridinyl] cyclohexanecarboperoxoate
CID 175931169
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(1-fluoro-2-methylpropan-2-yl)-N-methylcarbamate
CID 135379546
[5-[6-ethyl-5-[(2S)-spiro[2.5]octan-2-yl]oxy-2-pyridinyl]-3-methyltriazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
CID 145423830
trans-(1S,3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719067
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-ethyl-N-propylcarbamate
CID 154935976
(3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 158516900
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluoro-3-methylbutyl)-N-methylcarbamate
CID 154936017
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-(3-fluorobutyl)-N-methylcarbamate
CID 154935891
trans-methyl (1S,3S)-3-[[6-[5-(2-aminoethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138719628
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl N-methyl-N-(2-methylpentan-2-yl)carbamate
CID 145423839
trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138719941
ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
CID 155745512

Frequently Asked Questions

What is the IUPAC name of [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate?
The IUPAC name of [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate (CID 166559405) is [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate.
What is the SMILES notation for [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate?
The canonical SMILES for [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate is Cn1nnc(-c2ccc(OOC(=O)C3CCCCC3)c(CF)n2)c1COC(=O)NCCC1CCC1.
What is the InChIKey of [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate?
The InChIKey is ALKGGDIHLDTDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O5/c1-30-20(15-33-24(32)26-13-12-16-6-5-7-16)22(28-29-30)18-10-11-21(19(14-25)27-18)34-35-23(31)17-8-3-2-4-9-17/h10-11,16-17H,2-9,12-15H2,1H3,(H,26,32).
What are the key properties of [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate?
[6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate has a molecular weight of 489.55 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-(2-cyclobutylethylcarbamoyloxymethyl)-1-methyltriazol-4-yl]-2-(fluoromethyl)-3-pyridinyl] cyclohexanecarboperoxoate is sourced from PubChem (CID 166559405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).