2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate

C32H37F3N6O5 — CID 162662227

IUPAC2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1cn(CCOCCOC(=O)CC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C32H37F3N6O5/c1-30(2)28(43)41(25-4-3-23(17-36)26(12-25)32(33,34)35)29(44)40(30)19-24-18-39(38-37-24)5-6-45-7-8-46-27(42)16-31-13-20-9-21(14-31)11-22(10-20)15-31/h3-4,12,18,20-22H,5-11,13-16,19H2,1-2H3
InChIKeyJPOKUOTYSPLHSV-UHFFFAOYSA-N
MW642.68 g/mol
LogP5.08
Rot. Bonds11

About 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate

2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate (PubChem CID 162662227) has the molecular formula C32H37F3N6O5 and a molecular weight of 642.68 g/mol. Its IUPAC name is 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate
PubChem CID162662227
Molecular FormulaC32H37F3N6O5
Molecular Weight642.68 g/mol
Exact Mass642.28
IUPAC Name2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1cn(CCOCCOC(=O)CC23CC4CC(CC(C4)C2)C3)nn1
InChIInChI=1S/C32H37F3N6O5/c1-30(2)28(43)41(25-4-3-23(17-36)26(12-25)32(33,34)35)29(44)40(30)19-24-18-39(38-37-24)5-6-45-7-8-46-27(42)16-31-13-20-9-21(14-31)11-22(10-20)15-31/h3-4,12,18,20-22H,5-11,13-16,19H2,1-2H3
InChIKeyJPOKUOTYSPLHSV-UHFFFAOYSA-N
XLogP5.08
TPSA130.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[1-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]triazol-4-yl]methoxy]ethoxy]ethyl 2-(1-adamantyl)acetate
CID 162666955
2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate
CID 162662883
2-[2-[2-[2-[2-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-(1-adamantyl)acetate
CID 162649298
3-[[1-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]methyl]phenyl]triazol-4-yl]methoxy]propyl 2-(1-adamantyl)acetate
CID 162651014
4-[3-[2-[2-[4-[7-(1-adamantyl)-6-oxoheptyl]triazol-1-yl]oxyethoxy]ethoxymethyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 171351446
4-[3-[7-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]-4-oxoheptyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 147738128
4-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxybutanamide
CID 56961940
7-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl]triazol-1-yl]-N-hydroxyheptanamide
CID 56961943
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
8-[4-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]phenyl]triazol-1-yl]-N-hydroxyoctanamide
CID 56961887
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate
CID 15838447
4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116909

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate?
The IUPAC name of 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate (CID 162662227) is 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate.
What is the SMILES notation for 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate?
The canonical SMILES for 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1Cc1cn(CCOCCOC(=O)CC23CC4CC(CC(C4)C2)C3)nn1.
What is the InChIKey of 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate?
The InChIKey is JPOKUOTYSPLHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N6O5/c1-30(2)28(43)41(25-4-3-23(17-36)26(12-25)32(33,34)35)29(44)40(30)19-24-18-39(38-37-24)5-6-45-7-8-46-27(42)16-31-13-20-9-21(14-31)11-22(10-20)15-31/h3-4,12,18,20-22H,5-11,13-16,19H2,1-2H3.
What are the key properties of 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate?
2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate has a molecular weight of 642.68 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]triazol-1-yl]ethoxy]ethyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 162662227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).