3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

C20H16F7N3O2S — CID 59694265

IUPAC3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C20H16F7N3O2S/c1-17(2)15(31)30(16(32)29(17)11-12-7-9-28-10-8-12)13-3-5-14(6-4-13)33-20(26,27)18(21,22)19(23,24)25/h3-10H,11H2,1-2H3
InChIKeyCHELPEGAWSCCMM-UHFFFAOYSA-N
MW495.42 g/mol
LogP5.71
Rot. Bonds6

About 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione (PubChem CID 59694265) has the molecular formula C20H16F7N3O2S and a molecular weight of 495.42 g/mol. Its IUPAC name is 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
PubChem CID59694265
Molecular FormulaC20H16F7N3O2S
Molecular Weight495.42 g/mol
Exact Mass495.09
IUPAC Name3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1
InChIInChI=1S/C20H16F7N3O2S/c1-17(2)15(31)30(16(32)29(17)11-12-7-9-28-10-8-12)13-3-5-14(6-4-13)33-20(26,27)18(21,22)19(23,24)25/h3-10H,11H2,1-2H3
InChIKeyCHELPEGAWSCCMM-UHFFFAOYSA-N
XLogP5.71
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
CID 9984883
N-{4-[5,5-dimethyl-2,4-dioxo-3-(4-trifluoromethylsulfanylphenyl)imidazolidin-1-ylmethyl]pyrid-2-yl}acetamide
CID 52918127
1-(2-Chloropyrid-4-ylmethyl)-5,5-dimethyl-3-(4-trifluoromethylsulfanylphenyl)imidazolidine-2,4-dione
CID 54581424
1-(2-Aminopyrid-4-yl-methyl)-5,5-dimethyl-3-(4-trifluoromethylsulfanylphenyl)imidazolidine-2,4-dione
CID 54581425
1-((2-Ethylpyridin-4-yl)methyl)-5,5-dimethyl-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54582435
1-((2-(Ethylamino)pyridin-4-yl)methyl)-5,5-dimethyl-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54582436
1-((2-(Isopropylamino)pyridin-4-yl)methyl)-5,5-dimethyl-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54584369
5,5-Dimethyl-1-(pyridin-4-ylmethyl)-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54586287
Tert-butyl 4-((5,5-dimethyl-2,4-dioxo-3-(4-(trifluoromethylthio)phenyl)imidazolidin-1-yl)methyl)pyridin-2-ylcarbamate
CID 54586290
4-((5,5-dimethyl-2,4-dioxo-3-(4-(trifluoromethylthio)phenyl)imidazolidin-1-yl)methyl)-N-methylpicolinamide
CID 54586291
5,5-Dimethyl-1-((2-(methylamino)pyridin-4-yl)methyl)-3-(4-(trifluoromethylthio)phenyl)imidazolidine-2,4-dione
CID 54586292
(5S)-5-methyl-1-(pyridin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
CID 10346810

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione?
The IUPAC name of 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione (CID 59694265) is 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione.
What is the SMILES notation for 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione?
The canonical SMILES for 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione is CC1(C)C(=O)N(c2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1.
What is the InChIKey of 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione?
The InChIKey is CHELPEGAWSCCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F7N3O2S/c1-17(2)15(31)30(16(32)29(17)11-12-7-9-28-10-8-12)13-3-5-14(6-4-13)33-20(26,27)18(21,22)19(23,24)25/h3-10H,11H2,1-2H3.
What are the key properties of 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione?
3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione has a molecular weight of 495.42 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 59694265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).