5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione

C20H18F3N3O4 — CID 71112998

IUPAC5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(c2ccc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O
InChIInChI=1S/C20H18F3N3O4/c1-18(2)16(27)26(17(28)25-18)12-5-7-15(24-9-12)30-13-6-4-11-10-29-19(3,14(11)8-13)20(21,22)23/h4-9H,10H2,1-3H3,(H,25,28)
InChIKeyNKMHTNGMJVHRTM-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.02
Rot. Bonds3

About 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione

5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione (PubChem CID 71112998) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
PubChem CID71112998
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(c2ccc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O
InChIInChI=1S/C20H18F3N3O4/c1-18(2)16(27)26(17(28)25-18)12-5-7-15(24-9-12)30-13-6-4-11-10-29-19(3,14(11)8-13)20(21,22)23/h4-9H,10H2,1-3H3,(H,25,28)
InChIKeyNKMHTNGMJVHRTM-UHFFFAOYSA-N
XLogP4.02
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.02
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 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione?
The IUPAC name of 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione (CID 71112998) is 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione?
The canonical SMILES for 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione is CC1(C)NC(=O)N(c2ccc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O.
What is the InChIKey of 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione?
The InChIKey is NKMHTNGMJVHRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-18(2)16(27)26(17(28)25-18)12-5-7-15(24-9-12)30-13-6-4-11-10-29-19(3,14(11)8-13)20(21,22)23/h4-9H,10H2,1-3H3,(H,25,28).
What are the key properties of 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione?
5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione has a molecular weight of 421.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]-3-pyridinyl]imidazolidine-2,4-dione is sourced from PubChem (CID 71112998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).