1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate

C44H44F3N3O6 — CID 162250151

IUPAC1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate
SMILESCC(OC(=O)c1c(OC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C1CCCCC1
InChIInChI=1S/C44H44F3N3O6/c1-30(53-41(51)33-14-6-2-7-15-33)54-42(52)39-40(55-37-26-22-31(23-27-37)32-24-28-38(29-25-32)56-44(45,46)47)48-49-50(39)43(34-16-8-3-9-17-34,35-18-10-4-11-19-35)36-20-12-5-13-21-36/h3-5,8-13,16-21,24-25,28-31,33,37H,2,6-7,14-15,22-23,26-27H2,1H3
InChIKeyWXLRKDUJBQJMNK-UHFFFAOYSA-N
MW767.85 g/mol
LogP9.75
Rot. Bonds12

About 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate

1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate (PubChem CID 162250151) has the molecular formula C44H44F3N3O6 and a molecular weight of 767.85 g/mol. Its IUPAC name is 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate.

Molecular Properties

Compound Name1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate
PubChem CID162250151
Molecular FormulaC44H44F3N3O6
Molecular Weight767.85 g/mol
Exact Mass767.32
IUPAC Name1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate
SMILESCC(OC(=O)c1c(OC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C1CCCCC1
InChIInChI=1S/C44H44F3N3O6/c1-30(53-41(51)33-14-6-2-7-15-33)54-42(52)39-40(55-37-26-22-31(23-27-37)32-24-28-38(29-25-32)56-44(45,46)47)48-49-50(39)43(34-16-8-3-9-17-34,35-18-10-4-11-19-35)36-20-12-5-13-21-36/h3-5,8-13,16-21,24-25,28-31,33,37H,2,6-7,14-15,22-23,26-27H2,1H3
InChIKeyWXLRKDUJBQJMNK-UHFFFAOYSA-N
XLogP9.75
TPSA101.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.85
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate with MolForge

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Related Compounds

cyclohexanecarbonyl 3-methyl-5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxytriazole-4-carboperoxoate
CID 175057901
1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]ethanone
CID 159374732
diethylcarbamoyloxymethyl 4-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-1H-triazole-5-carboxylate
CID 142617695
1-(4-fluorocyclohexyl)-4-(trifluoromethoxy)benzene
CID 23539864
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
5-[[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]amino]-2H-triazole-4-carboxylic acid
CID 155250183
benzhydryl cyclohexanecarboxylate
CID 11254888
1-(1H-benzimidazol-2-yl)ethyl cyclohexanecarboxylate
CID 3152016
[4-[4-(trifluoromethoxy)phenyl]cyclohexyl] pent-4-enoate
CID 139645778
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
cyclopentyl-[(3S,5S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 42628916
4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid
CID 23508825

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate?
The IUPAC name of 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate (CID 162250151) is 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate.
What is the SMILES notation for 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate?
The canonical SMILES for 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate is CC(OC(=O)c1c(OC2CCC(c3ccc(OC(F)(F)F)cc3)CC2)nnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)C1CCCCC1.
What is the InChIKey of 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate?
The InChIKey is WXLRKDUJBQJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F3N3O6/c1-30(53-41(51)33-14-6-2-7-15-33)54-42(52)39-40(55-37-26-22-31(23-27-37)32-24-28-38(29-25-32)56-44(45,46)47)48-49-50(39)43(34-16-8-3-9-17-34,35-18-10-4-11-19-35)36-20-12-5-13-21-36/h3-5,8-13,16-21,24-25,28-31,33,37H,2,6-7,14-15,22-23,26-27H2,1H3.
What are the key properties of 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate?
1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate has a molecular weight of 767.85 g/mol, XLogP of 9.75, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexanecarbonyloxy)ethyl 5-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]oxy-3-trityltriazole-4-carboxylate is sourced from PubChem (CID 162250151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).