N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C21H22FN3O3 — CID 42816610

IUPACN-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(C)C(=O)C(Cc1ccccc1)NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C21H22FN3O3/c1-25(2)21(27)18(12-14-6-4-3-5-7-14)23-20(26)19-13-17(24-28-19)15-8-10-16(22)11-9-15/h3-11,18-19H,12-13H2,1-2H3,(H,23,26)
InChIKeyREODJJDASNIBJN-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.13
Rot. Bonds6

About N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42816610) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42816610
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCN(C)C(=O)C(Cc1ccccc1)NC(=O)C1CC(c2ccc(F)cc2)=NO1
InChIInChI=1S/C21H22FN3O3/c1-25(2)21(27)18(12-14-6-4-3-5-7-14)23-20(26)19-13-17(24-28-19)15-8-10-16(22)11-9-15/h3-11,18-19H,12-13H2,1-2H3,(H,23,26)
InChIKeyREODJJDASNIBJN-UHFFFAOYSA-N
XLogP2.13
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42816609
2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 78600802
(2S)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide
CID 89347210
N-benzyl-3-(4-fluorophenyl)-N-methyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 6619660
3-(4-methoxyphenyl)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42816777
(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 93128382
(5R)-3-(4-fluorophenyl)-N-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095185
N-[(2S)-1-hydroxybutan-2-yl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 104981037
3-(4-fluorophenyl)-N-(2-methylsulfanylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095752
3-methyl-2-[(3-phenyl-4,5-dihydro-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 43353871
(5S)-N-[(2R)-1-ethylsulfonylpropan-2-yl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 95322598
(5R)-N-tert-butyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503766

Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42816610) is N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CN(C)C(=O)C(Cc1ccccc1)NC(=O)C1CC(c2ccc(F)cc2)=NO1.
What is the InChIKey of N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is REODJJDASNIBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-25(2)21(27)18(12-14-6-4-3-5-7-14)23-20(26)19-13-17(24-28-19)15-8-10-16(22)11-9-15/h3-11,18-19H,12-13H2,1-2H3,(H,23,26).
What are the key properties of N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42816610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).