cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate

C24H28F3N3O6 — CID 175057901

IUPACcyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate
SMILESCn1nnc(OC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c1C(=O)OOC(=O)C1CCCCC1
InChIInChI=1S/C24H28F3N3O6/c1-30-20(23(32)36-35-22(31)17-5-3-2-4-6-17)21(28-29-30)33-18-11-7-15(8-12-18)16-9-13-19(14-10-16)34-24(25,26)27/h9-10,13-15,17-18H,2-8,11-12H2,1H3
InChIKeyAMEOVDRRWPOJMU-UHFFFAOYSA-N
MW511.50 g/mol
LogP5.01
Rot. Bonds6

About cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate

cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate (PubChem CID 175057901) has the molecular formula C24H28F3N3O6 and a molecular weight of 511.50 g/mol. Its IUPAC name is cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate.

Molecular Properties

Compound Namecyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate
PubChem CID175057901
Molecular FormulaC24H28F3N3O6
Molecular Weight511.50 g/mol
Exact Mass511.19
IUPAC Namecyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate
SMILESCn1nnc(OC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c1C(=O)OOC(=O)C1CCCCC1
InChIInChI=1S/C24H28F3N3O6/c1-30-20(23(32)36-35-22(31)17-5-3-2-4-6-17)21(28-29-30)33-18-11-7-15(8-12-18)16-9-13-19(14-10-16)34-24(25,26)27/h9-10,13-15,17-18H,2-8,11-12H2,1H3
InChIKeyAMEOVDRRWPOJMU-UHFFFAOYSA-N
XLogP5.01
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
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

1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate
CID 162250151
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617695
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
CID 139645778
ethyl 1-[(4-methoxyphenyl)methyl]-5-[3-[4-(trifluoromethoxy)phenyl]cyclopentyl]oxytriazole-4-carboxylate
CID 155422689
1-[1-hydroxy-4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 134257812
(Z)-3-cyclopropyl-2-(1H-imidazol-5-yl)-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]but-2-en-1-one;ethane
CID 142308079
2-methylpropanoyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfanyltriazole-4-carboperoxoate
CID 175062144
cyclopentyl-[(3S,5S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 42628916
1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 58002402

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate?
The IUPAC name of cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate (CID 175057901) is cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate.
What is the SMILES notation for cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate?
The canonical SMILES for cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate is Cn1nnc(OC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)c1C(=O)OOC(=O)C1CCCCC1.
What is the InChIKey of cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate?
The InChIKey is AMEOVDRRWPOJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O6/c1-30-20(23(32)36-35-22(31)17-5-3-2-4-6-17)21(28-29-30)33-18-11-7-15(8-12-18)16-9-13-19(14-10-16)34-24(25,26)27/h9-10,13-15,17-18H,2-8,11-12H2,1H3.
What are the key properties of cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate?
cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate has a molecular weight of 511.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate is sourced from PubChem (CID 175057901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).