4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate

C23H26F3N3O5 — CID 15838447

IUPAC4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCOC(=O)OC1CCCC1
InChIInChI=1S/C23H26F3N3O5/c1-22(2)19(30)29(16-10-9-15(14-27)18(13-16)23(24,25)26)20(31)28(22)11-5-6-12-33-21(32)34-17-7-3-4-8-17/h9-10,13,17H,3-8,11-12H2,1-2H3
InChIKeyCVGPKZGBTPIXJT-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.00
Rot. Bonds7

About 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate (PubChem CID 15838447) has the molecular formula C23H26F3N3O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate.

Molecular Properties

Compound Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate
PubChem CID15838447
Molecular FormulaC23H26F3N3O5
Molecular Weight481.47 g/mol
Exact Mass481.18
IUPAC Name4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCOC(=O)OC1CCCC1
InChIInChI=1S/C23H26F3N3O5/c1-22(2)19(30)29(16-10-9-15(14-27)18(13-16)23(24,25)26)20(31)28(22)11-5-6-12-33-21(32)34-17-7-3-4-8-17/h9-10,13,17H,3-8,11-12H2,1-2H3
InChIKeyCVGPKZGBTPIXJT-UHFFFAOYSA-N
XLogP5.00
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-[4,4-dimethyl-2,5-dioxo-3-(4-phenylmethoxybutyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22116909
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
ethyl 2-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]acetate
CID 22116931
(2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide
CID 11398102
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[4,4-dimethyl-2,5-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 58360653
4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 11420851
4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 11330327
4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 11387116
4-[5-(4-hydroxybutyl)-6,8-dioxo-5,7-diazaspiro[3.4]octan-7-yl]-2-(trifluoromethyl)benzonitrile
CID 139670457
4-[4,4-dimethyl-3-[3-(2-methylquinolin-6-yl)oxypropyl]-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118182483
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate?
The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate (CID 15838447) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate.
What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate?
The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCOC(=O)OC1CCCC1.
What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate?
The InChIKey is CVGPKZGBTPIXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O5/c1-22(2)19(30)29(16-10-9-15(14-27)18(13-16)23(24,25)26)20(31)28(22)11-5-6-12-33-21(32)34-17-7-3-4-8-17/h9-10,13,17H,3-8,11-12H2,1-2H3.
What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate?
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate has a molecular weight of 481.47 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]butyl cyclopentyl carbonate is sourced from PubChem (CID 15838447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).