(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

IUPAC(3S)-3-ethyl-3-methyl-1-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
SMILESCC[C@@]1(C)CC(=O)N(c2cnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O
InChIInChI=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
InChIKeyRNDGGEGFOSTWOH-XJDOXCRVSA-N
MW435.40 g/mol
LogP4.26
Rot. Bonds4

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 CID160672706
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
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
SMILESCC[C@@]1(C)CC(=O)N(c2cnc(Oc3ccc4c(c3)C(C)(C(F)(F)F)OC4)nc2)C1=O
InChIInChI=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
InChIKeyRNDGGEGFOSTWOH-XJDOXCRVSA-N
XLogP4.26
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.26
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 (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).