4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one

C11H8F3N3O — CID 168502680

IUPAC4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C11H8F3N3O/c1-2-7-3-10(18)17(5-7)9-4-8(11(12,13)14)15-6-16-9/h1,4,6-7H,3,5H2
InChIKeyFEZVPUYBQCSQJC-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.48
Rot. Bonds1

About 4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one

4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one (PubChem CID 168502680) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one
PubChem CID168502680
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C11H8F3N3O/c1-2-7-3-10(18)17(5-7)9-4-8(11(12,13)14)15-6-16-9/h1,4,6-7H,3,5H2
InChIKeyFEZVPUYBQCSQJC-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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Related Compounds

N,N-dimethyl-4-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-amine
CID 132426769
1-[3-[[6-(Difluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidine-2,5-dione
CID 136568946
(4R)-4-[[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1-methylpyrrolidin-2-one
CID 171359039
2-[6-(Trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 121314055
Pyrrolidin-1-yl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 126614231
1-[[2-(Trifluoromethyl)pyrimidin-4-yl]methyl]pyrrolidin-2-one
CID 22162106
1-Ethyl-4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-2-one
CID 45933467
1-[4-(Dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 60507554
1-[4-(Trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 60507589
1-[2-Chloro-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 105553693
1-[2-Amino-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 105554881
1-[2-(Methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxamide
CID 105554959

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one (CID 168502680) is 4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one is C#CC1CC(=O)N(c2cc(C(F)(F)F)ncn2)C1.
What is the InChIKey of 4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one?
The InChIKey is FEZVPUYBQCSQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c1-2-7-3-10(18)17(5-7)9-4-8(11(12,13)14)15-6-16-9/h1,4,6-7H,3,5H2.
What are the key properties of 4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one?
4-ethynyl-1-[6-(trifluoromethyl)pyrimidin-4-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-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 168502680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).