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

C21H20F3N3O4 — CID 160672706

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

(3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione (PubChem CID 160672706) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
• PubChem CID: 160672706
• Molecular Formula: C21H20F3N3O4
• Molecular Weight: 435.40 g/mol
• Exact Mass: 435.14
• IUPAC Name: (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
• SMILES: CC[C@@]1(C)CC(=O)N(c2cnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O
• InChI: InChI=1S/C21H20F3N3O4/c1-4-19(2)8-16(28)27(17(19)29)13-9-25-18(26-10-13)31-14-6-5-12-11-30-20(3,15(12)7-14)21(22,23)24/h5-7,9-10H,4,8,11H2,1-3H3/t19-,20?/m0/s1
• InChIKey: RNDGGEGFOSTWOH-XJDOXCRVSA-N
• XLogP: 4.26
• TPSA: 81.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.40
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?

The IUPAC name of (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione (CID 160672706) is (3S)-3-ethyl-3-methyl-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 (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?

The canonical SMILES for (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione is CC[C@@]1(C)CC(=O)N(c2cnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O.

What is the InChIKey of (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?

The InChIKey is RNDGGEGFOSTWOH-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-4-19(2)8-16(28)27(17(19)29)13-9-25-18(26-10-13)31-14-6-5-12-11-30-20(3,15(12)7-14)21(22,23)24/h5-7,9-10H,4,8,11H2,1-3H3/t19-,20?/m0/s1.

What are the key properties of (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?

(3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione has a molecular weight of 435.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 160672706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).