N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide

C15H15FN2O2 — CID 45216167

IUPACN-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C15H15FN2O2/c1-2-3-15(19)17-10-14-9-13(18-20-14)8-11-4-6-12(16)7-5-11/h4-7,14H,8-10H2,1H3,(H,17,19)
InChIKeyVVFUPRLYIXMBNW-UHFFFAOYSA-N
MW274.30 g/mol
LogP1.65
Rot. Bonds4

About N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide

N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide (PubChem CID 45216167) has the molecular formula C15H15FN2O2 and a molecular weight of 274.30 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide
PubChem CID45216167
Molecular FormulaC15H15FN2O2
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC NameN-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C15H15FN2O2/c1-2-3-15(19)17-10-14-9-13(18-20-14)8-11-4-6-12(16)7-5-11/h4-7,14H,8-10H2,1H3,(H,17,19)
InChIKeyVVFUPRLYIXMBNW-UHFFFAOYSA-N
XLogP1.65
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
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 N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide?
The IUPAC name of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide (CID 45216167) is N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide?
The canonical SMILES for N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide is CC#CC(=O)NCC1CC(Cc2ccc(F)cc2)=NO1.
What is the InChIKey of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide?
The InChIKey is VVFUPRLYIXMBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2/c1-2-3-15(19)17-10-14-9-13(18-20-14)8-11-4-6-12(16)7-5-11/h4-7,14H,8-10H2,1H3,(H,17,19).
What are the key properties of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide?
N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide has a molecular weight of 274.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]but-2-ynamide is sourced from PubChem (CID 45216167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).