1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide

C16H15FN4O2 — CID 130345260

IUPAC1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide
SMILESCN(C(=O)C1(F)CCN(C#N)C1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C16H15FN4O2/c1-20(15(22)16(17)7-8-21(10-16)11-18)14-9-13(23-19-14)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeySSZPGRNPOSDJHU-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.20
Rot. Bonds3

About 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide

1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 130345260) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID130345260
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide
SMILESCN(C(=O)C1(F)CCN(C#N)C1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C16H15FN4O2/c1-20(15(22)16(17)7-8-21(10-16)11-18)14-9-13(23-19-14)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3
InChIKeySSZPGRNPOSDJHU-UHFFFAOYSA-N
XLogP2.20
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide (CID 130345260) is 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide is CN(C(=O)C1(F)CCN(C#N)C1)c1cc(-c2ccccc2)on1.
What is the InChIKey of 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is SSZPGRNPOSDJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-20(15(22)16(17)7-8-21(10-16)11-18)14-9-13(23-19-14)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide?
1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 314.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-fluoro-N-methyl-N-(5-phenyl-1,2-oxazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 130345260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).