1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione

C21H14F3N3O2S — CID 2941120

IUPAC1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)17-11-15(13-7-3-1-4-8-13)25-20(26-17)30-16-12-18(28)27(19(16)29)14-9-5-2-6-10-14/h1-11,16H,12H2
InChIKeyOPTMCRNAHJZLKU-UHFFFAOYSA-N
MW429.42 g/mol
LogP4.59
Rot. Bonds4

About 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione

1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione (PubChem CID 2941120) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione
PubChem CID2941120
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione
SMILESO=C1CC(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C(=O)N1c1ccccc1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)17-11-15(13-7-3-1-4-8-13)25-20(26-17)30-16-12-18(28)27(19(16)29)14-9-5-2-6-10-14/h1-11,16H,12H2
InChIKeyOPTMCRNAHJZLKU-UHFFFAOYSA-N
XLogP4.59
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione (CID 2941120) is 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione is O=C1CC(Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C(=O)N1c1ccccc1.
What is the InChIKey of 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione?
The InChIKey is OPTMCRNAHJZLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-21(23,24)17-11-15(13-7-3-1-4-8-13)25-20(26-17)30-16-12-18(28)27(19(16)29)14-9-5-2-6-10-14/h1-11,16H,12H2.
What are the key properties of 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione?
1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione has a molecular weight of 429.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 2941120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).