1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C20H20F3N3O2S — CID 54582435

IUPAC1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCCc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIInChI=1S/C20H20F3N3O2S/c1-4-14-11-13(9-10-24-14)12-25-18(28)26(17(27)19(25,2)3)15-5-7-16(8-6-15)29-20(21,22)23/h5-11H,4,12H2,1-3H3
InChIKeyQIZPEEXSTQKRRI-UHFFFAOYSA-N
MW423.46 g/mol
LogP5.00
Rot. Bonds5

About 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54582435) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
PubChem CID54582435
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
SMILESCCc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
InChIInChI=1S/C20H20F3N3O2S/c1-4-14-11-13(9-10-24-14)12-25-18(28)26(17(27)19(25,2)3)15-5-7-16(8-6-15)29-20(21,22)23/h5-11H,4,12H2,1-3H3
InChIKeyQIZPEEXSTQKRRI-UHFFFAOYSA-N
XLogP5.00
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 54582435) is 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is CCc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1.
What is the InChIKey of 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is QIZPEEXSTQKRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-4-14-11-13(9-10-24-14)12-25-18(28)26(17(27)19(25,2)3)15-5-7-16(8-6-15)29-20(21,22)23/h5-11H,4,12H2,1-3H3.
What are the key properties of 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?
1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 423.46 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54582435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).