(3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione

C18H16F3N3O4 — CID 71004416

IUPAC(3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
SMILESCC[C@H]1CC(=O)N(c2cnc(Oc3ccc(C)c(OC(F)(F)F)c3)nc2)C1=O
InChIInChI=1S/C18H16F3N3O4/c1-3-11-6-15(25)24(16(11)26)12-8-22-17(23-9-12)27-13-5-4-10(2)14(7-13)28-18(19,20)21/h4-5,7-9,11H,3,6H2,1-2H3/t11-/m0/s1
InChIKeyHHCFVCWXECTVQG-NSHDSACASA-N
MW395.34 g/mol
LogP3.77
Rot. Bonds5

About (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione

(3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione (PubChem CID 71004416) has the molecular formula C18H16F3N3O4 and a molecular weight of 395.34 g/mol. Its IUPAC name is (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
PubChem CID71004416
Molecular FormulaC18H16F3N3O4
Molecular Weight395.34 g/mol
Exact Mass395.11
IUPAC Name(3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione
SMILESCC[C@H]1CC(=O)N(c2cnc(Oc3ccc(C)c(OC(F)(F)F)c3)nc2)C1=O
InChIInChI=1S/C18H16F3N3O4/c1-3-11-6-15(25)24(16(11)26)12-8-22-17(23-9-12)27-13-5-4-10(2)14(7-13)28-18(19,20)21/h4-5,7-9,11H,3,6H2,1-2H3/t11-/m0/s1
InChIKeyHHCFVCWXECTVQG-NSHDSACASA-N
XLogP3.77
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione (CID 71004416) is (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione is CC[C@H]1CC(=O)N(c2cnc(Oc3ccc(C)c(OC(F)(F)F)c3)nc2)C1=O.
What is the InChIKey of (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?
The InChIKey is HHCFVCWXECTVQG-NSHDSACASA-N. The full InChI is InChI=1S/C18H16F3N3O4/c1-3-11-6-15(25)24(16(11)26)12-8-22-17(23-9-12)27-13-5-4-10(2)14(7-13)28-18(19,20)21/h4-5,7-9,11H,3,6H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione?
(3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione has a molecular weight of 395.34 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 71004416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).