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

C19H16F3N3O4S — CID 54585335

IUPAC4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C(=O)O)c1
InChIInChI=1S/C19H16F3N3O4S/c1-18(2)16(28)25(12-3-5-13(6-4-12)30-19(20,21)22)17(29)24(18)10-11-7-8-23-14(9-11)15(26)27/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyBOSZLLANMZYROO-UHFFFAOYSA-N
MW439.42 g/mol
LogP4.14
Rot. Bonds5

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

4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 54585335) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID54585335
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C(=O)O)c1
InChIInChI=1S/C19H16F3N3O4S/c1-18(2)16(28)25(12-3-5-13(6-4-12)30-19(20,21)22)17(29)24(18)10-11-7-8-23-14(9-11)15(26)27/h3-9H,10H2,1-2H3,(H,26,27)
InChIKeyBOSZLLANMZYROO-UHFFFAOYSA-N
XLogP4.14
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-carboxylic acid?
The IUPAC name of 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid (CID 54585335) is 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid is CC1(C)C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)N1Cc1ccnc(C(=O)O)c1.
What is the InChIKey of 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is BOSZLLANMZYROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c1-18(2)16(28)25(12-3-5-13(6-4-12)30-19(20,21)22)17(29)24(18)10-11-7-8-23-14(9-11)15(26)27/h3-9H,10H2,1-2H3,(H,26,27).
What are the key properties of 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid?
4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 439.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 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-carboxylic acid is sourced from PubChem (CID 54585335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).