3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide

C21H21FN2O2 — CID 42789889

IUPAC3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC1CC(c2ccc(C)cc2)=NO1)C(=O)c1cccc(F)c1
InChIInChI=1S/C21H21FN2O2/c1-3-11-24(21(25)17-5-4-6-18(22)12-17)14-19-13-20(23-26-19)16-9-7-15(2)8-10-16/h3-10,12,19H,1,11,13-14H2,2H3
InChIKeyOZBCZRDWVRPWOA-UHFFFAOYSA-N
MW352.41 g/mol
LogP3.96
Rot. Bonds6

About 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide

3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide (PubChem CID 42789889) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide
PubChem CID42789889
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(CC1CC(c2ccc(C)cc2)=NO1)C(=O)c1cccc(F)c1
InChIInChI=1S/C21H21FN2O2/c1-3-11-24(21(25)17-5-4-6-18(22)12-17)14-19-13-20(23-26-19)16-9-7-15(2)8-10-16/h3-10,12,19H,1,11,13-14H2,2H3
InChIKeyOZBCZRDWVRPWOA-UHFFFAOYSA-N
XLogP3.96
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 42790343
N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 42793709
N-[[(5S)-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-fluorophenyl)methyl]benzamide
CID 93307709
3-fluoro-N-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 93128506
N-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
CID 97473530
N-[(3-chlorophenyl)methyl]-3-fluoro-N-[(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 42815978
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 24712066
3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 7399757
N-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-fluorophenyl)methyl]-2-methylpropanamide
CID 46137717
N-ethyl-N-[[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3,3-dimethylbutanamide
CID 42815934
N-[(2,4-difluorophenyl)methyl]-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 46127422
4-fluoro-N-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]benzamide
CID 93115807

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide (CID 42789889) is 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide is C=CCN(CC1CC(c2ccc(C)cc2)=NO1)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide?
The InChIKey is OZBCZRDWVRPWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-3-11-24(21(25)17-5-4-6-18(22)12-17)14-19-13-20(23-26-19)16-9-7-15(2)8-10-16/h3-10,12,19H,1,11,13-14H2,2H3.
What are the key properties of 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide?
3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide has a molecular weight of 352.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 42789889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).