4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one

C14H16F3N3O2 — CID 167815211

IUPAC4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one
SMILESCc1noc(C2(C(F)(F)F)CCN(C(=O)C#CC(C)C)C2)n1
InChIInChI=1S/C14H16F3N3O2/c1-9(2)4-5-11(21)20-7-6-13(8-20,14(15,16)17)12-18-10(3)19-22-12/h9H,6-8H2,1-3H3
InChIKeyDHMIJAVWYKFTBF-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.07
Rot. Bonds1

About 4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one

4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one (PubChem CID 167815211) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one.

Molecular Properties

Compound Name4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one
PubChem CID167815211
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one
SMILESCc1noc(C2(C(F)(F)F)CCN(C(=O)C#CC(C)C)C2)n1
InChIInChI=1S/C14H16F3N3O2/c1-9(2)4-5-11(21)20-7-6-13(8-20,14(15,16)17)12-18-10(3)19-22-12/h9H,6-8H2,1-3H3
InChIKeyDHMIJAVWYKFTBF-UHFFFAOYSA-N
XLogP2.07
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one?
The IUPAC name of 4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one (CID 167815211) is 4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one.
What is the SMILES notation for 4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one?
The canonical SMILES for 4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one is Cc1noc(C2(C(F)(F)F)CCN(C(=O)C#CC(C)C)C2)n1.
What is the InChIKey of 4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one?
The InChIKey is DHMIJAVWYKFTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-9(2)4-5-11(21)20-7-6-13(8-20,14(15,16)17)12-18-10(3)19-22-12/h9H,6-8H2,1-3H3.
What are the key properties of 4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one?
4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one has a molecular weight of 315.30 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]pent-2-yn-1-one is sourced from PubChem (CID 167815211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).