4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile

C19H15F3N4O2S — CID 54584367

IUPAC4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C#N)c1
InChIInChI=1S/C19H15F3N4O2S/c1-18(2)16(27)26(14-3-5-15(6-4-14)29-19(20,21)22)17(28)25(18)11-12-7-8-24-13(9-12)10-23/h3-9H,11H2,1-2H3
InChIKeyCHSJKLUHWQMDJL-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.31
Rot. Bonds4

About 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile

4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 54584367) has the molecular formula C19H15F3N4O2S and a molecular weight of 420.42 g/mol. Its IUPAC name is 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile
PubChem CID54584367
Molecular FormulaC19H15F3N4O2S
Molecular Weight420.42 g/mol
Exact Mass420.09
IUPAC Name4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C#N)c1
InChIInChI=1S/C19H15F3N4O2S/c1-18(2)16(27)26(14-3-5-15(6-4-14)29-19(20,21)22)17(28)25(18)11-12-7-8-24-13(9-12)10-23/h3-9H,11H2,1-2H3
InChIKeyCHSJKLUHWQMDJL-UHFFFAOYSA-N
XLogP4.31
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile (CID 54584367) is 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile is CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C#N)c1.
What is the InChIKey of 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is CHSJKLUHWQMDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2S/c1-18(2)16(27)26(14-3-5-15(6-4-14)29-19(20,21)22)17(28)25(18)11-12-7-8-24-13(9-12)10-23/h3-9H,11H2,1-2H3.
What are the key properties of 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile?
4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 420.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 54584367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).