4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one

C11H8F3N3O — CID 168503043

IUPAC4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H8F3N3O/c1-2-7-5-9(18)17(6-7)10-15-4-3-8(16-10)11(12,13)14/h1,3-4,7H,5-6H2
InChIKeyUHWYPQWWPXGHPR-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.48
Rot. Bonds1

About 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one

4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one (PubChem CID 168503043) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
PubChem CID168503043
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C11H8F3N3O/c1-2-7-5-9(18)17(6-7)10-15-4-3-8(16-10)11(12,13)14/h1,3-4,7H,5-6H2
InChIKeyUHWYPQWWPXGHPR-UHFFFAOYSA-N
XLogP1.48
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one (CID 168503043) is 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one is C#CC1CC(=O)N(c2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one?
The InChIKey is UHWYPQWWPXGHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c1-2-7-5-9(18)17(6-7)10-15-4-3-8(16-10)11(12,13)14/h1,3-4,7H,5-6H2.
What are the key properties of 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one?
4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one has a molecular weight of 255.20 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 168503043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).