3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione

C20H18F3N3O4 — CID 158649129

IUPAC3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
SMILESCC1(C)CC(=O)N(c2cnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O
InChIInChI=1S/C20H18F3N3O4/c1-18(2)7-15(27)26(16(18)28)12-8-24-17(25-9-12)30-13-5-4-11-10-29-19(3,14(11)6-13)20(21,22)23/h4-6,8-9H,7,10H2,1-3H3
InChIKeyIBIHBWAMEPXQOO-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.87
Rot. Bonds3

About 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione

3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione (PubChem CID 158649129) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
PubChem CID158649129
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Name3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
SMILESCC1(C)CC(=O)N(c2cnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O
InChIInChI=1S/C20H18F3N3O4/c1-18(2)7-15(27)26(16(18)28)12-8-24-17(25-9-12)30-13-5-4-11-10-29-19(3,14(11)6-13)20(21,22)23/h4-6,8-9H,7,10H2,1-3H3
InChIKeyIBIHBWAMEPXQOO-UHFFFAOYSA-N
XLogP3.87
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione (CID 158649129) is 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione is CC1(C)CC(=O)N(c2cnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O.
What is the InChIKey of 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?
The InChIKey is IBIHBWAMEPXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-18(2)7-15(27)26(16(18)28)12-8-24-17(25-9-12)30-13-5-4-11-10-29-19(3,14(11)6-13)20(21,22)23/h4-6,8-9H,7,10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?
3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione has a molecular weight of 421.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158649129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).