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

C20H17FN2O2 — CID 45211845

IUPACN-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCC1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C20H17FN2O2/c21-17-9-6-16(7-10-17)12-18-13-19(25-23-18)14-22-20(24)11-8-15-4-2-1-3-5-15/h1-7,9-10,19H,12-14H2,(H,22,24)
InChIKeyKPAMYIPFJPZHQW-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.68
Rot. Bonds4

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

N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide (PubChem CID 45211845) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide
PubChem CID45211845
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC NameN-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCC1CC(Cc2ccc(F)cc2)=NO1
InChIInChI=1S/C20H17FN2O2/c21-17-9-6-16(7-10-17)12-18-13-19(25-23-18)14-22-20(24)11-8-15-4-2-1-3-5-15/h1-7,9-10,19H,12-14H2,(H,22,24)
InChIKeyKPAMYIPFJPZHQW-UHFFFAOYSA-N
XLogP2.68
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.68
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]-3-phenylprop-2-ynamide?
The IUPAC name of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide (CID 45211845) is N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)NCC1CC(Cc2ccc(F)cc2)=NO1.
What is the InChIKey of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide?
The InChIKey is KPAMYIPFJPZHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c21-17-9-6-16(7-10-17)12-18-13-19(25-23-18)14-22-20(24)11-8-15-4-2-1-3-5-15/h1-7,9-10,19H,12-14H2,(H,22,24).
What are the key properties of N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide?
N-[[3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylprop-2-ynamide has a molecular weight of 336.37 g/mol, XLogP of 2.68, 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]-3-phenylprop-2-ynamide is sourced from PubChem (CID 45211845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).