3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H22FN3O3 — CID 46427997

IUPAC3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)C2CC(c3cccc(F)c3)=NO2)cc1
InChIInChI=1S/C21H22FN3O3/c1-13(2)10-20(26)23-16-6-8-17(9-7-16)24-21(27)19-12-18(25-28-19)14-4-3-5-15(22)11-14/h3-9,11,13,19H,10,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyOQNUYKWXCSBFNL-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.94
Rot. Bonds6

About 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 46427997) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID46427997
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)C2CC(c3cccc(F)c3)=NO2)cc1
InChIInChI=1S/C21H22FN3O3/c1-13(2)10-20(26)23-16-6-8-17(9-7-16)24-21(27)19-12-18(25-28-19)14-4-3-5-15(22)11-14/h3-9,11,13,19H,10,12H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyOQNUYKWXCSBFNL-UHFFFAOYSA-N
XLogP3.94
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
(5S)-3-(3-fluorophenyl)-N-quinolin-6-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52531541
3-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071663
N-(3,4-diethoxyphenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 46436237
(5R)-N-[(1R)-1-[4-(carbamoylamino)phenyl]ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 94804498
(5S)-N-(2-tert-butylpyrimidin-5-yl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95234586
3-(3-fluorophenyl)-N-(2-methylimidazo[1,2-a]pyridin-6-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51132367
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43069083
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
3-(3-fluorophenyl)-N-[4-[3-(methylcarbamoyl)pyrazol-1-yl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47091988
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55799770

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 46427997) is 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is CC(C)CC(=O)Nc1ccc(NC(=O)C2CC(c3cccc(F)c3)=NO2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is OQNUYKWXCSBFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-13(2)10-20(26)23-16-6-8-17(9-7-16)24-21(27)19-12-18(25-28-19)14-4-3-5-15(22)11-14/h3-9,11,13,19H,10,12H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-[4-(3-methylbutanoylamino)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 46427997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).