4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H18F3N3O3S — CID 71503606

IUPAC4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(COCc1ccccc1)c1cccs1
InChIInChI=1S/C24H18F3N3O3S/c1-29-22(32)30(18-10-9-17(13-28)19(12-18)24(25,26)27)21(31)23(29,20-8-5-11-34-20)15-33-14-16-6-3-2-4-7-16/h2-12H,14-15H2,1H3
InChIKeyXEXIGMKYKNPSJZ-UHFFFAOYSA-N
MW485.49 g/mol
LogP5.15
Rot. Bonds6

About 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 71503606) has the molecular formula C24H18F3N3O3S and a molecular weight of 485.49 g/mol. Its IUPAC name is 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID71503606
Molecular FormulaC24H18F3N3O3S
Molecular Weight485.49 g/mol
Exact Mass485.10
IUPAC Name4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(COCc1ccccc1)c1cccs1
InChIInChI=1S/C24H18F3N3O3S/c1-29-22(32)30(18-10-9-17(13-28)19(12-18)24(25,26)27)21(31)23(29,20-8-5-11-34-20)15-33-14-16-6-3-2-4-7-16/h2-12H,14-15H2,1H3
InChIKeyXEXIGMKYKNPSJZ-UHFFFAOYSA-N
XLogP5.15
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[4-ethyl-4-(4-hydroxyphenyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59448771
4-[4-(hydroxymethyl)-3-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143955967
4-[4-(3-cyanophenyl)-4-(hydroxymethyl)-3-methyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 59317171
4-[4-(hydroxymethyl)-3-methyl-2,5-dioxo-4-(4-propylphenyl)imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 176984541
[(4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-3-methyl-2,5-dioxo-4-phenylimidazolidin-4-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 67134659
4-[(3aR,4S,7R,7aS)-4-(2-hydroxyethyl)-1,3-dioxo-7-(phenylmethoxymethyl)-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-(trifluoromethyl)benzonitrile
CID 70673106
4-[(4R)-3-(methoxymethyl)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 173055273
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(5R)-1-methyl-2,4-dioxo-7-oxa-1,3-diazaspiro[4.4]nonan-3-yl]-2-(trifluoromethyl)benzonitrile
CID 146065705
(5S)-3-[4-ethynyl-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-5-(4-hydroxyphenyl)-1-methylimidazolidine-2,4-dione
CID 122519954
4-(4-methyl-3-methylsulfonyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91244002

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 71503606) is 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(COCc1ccccc1)c1cccs1.
What is the InChIKey of 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XEXIGMKYKNPSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O3S/c1-29-22(32)30(18-10-9-17(13-28)19(12-18)24(25,26)27)21(31)23(29,20-8-5-11-34-20)15-33-14-16-6-3-2-4-7-16/h2-12H,14-15H2,1H3.
What are the key properties of 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 485.49 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2,5-dioxo-4-(phenylmethoxymethyl)-4-thiophen-2-ylimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71503606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).