[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone

C20H19FN4O4 — CID 55780882

IUPAC[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(c2cccc(F)c2)=NO1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H19FN4O4/c21-15-4-1-3-14(11-15)18-13-19(29-22-18)20(26)24-9-7-23(8-10-24)16-5-2-6-17(12-16)25(27)28/h1-6,11-12,19H,7-10,13H2
InChIKeyYVULCFGJVAKRAK-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.58
Rot. Bonds4

About [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone

[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 55780882) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
PubChem CID55780882
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC(c2cccc(F)c2)=NO1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H19FN4O4/c21-15-4-1-3-14(11-15)18-13-19(29-22-18)20(26)24-9-7-23(8-10-24)16-5-2-6-17(12-16)25(27)28/h1-6,11-12,19H,7-10,13H2
InChIKeyYVULCFGJVAKRAK-UHFFFAOYSA-N
XLogP2.58
TPSA88.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-difluorophenyl)-[1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidin-4-yl]methanone
CID 51123414
[3-(3,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 17095924
(2,4-difluorophenyl)-[4-(3-nitrophenyl)piperazin-1-yl]methanone
CID 47041970
3-(3-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071663
[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11390420
1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113091
[(5S)-3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 1302265
(4-benzhydrylpiperazin-1-yl)-[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 28855257
2-bromo-2-methyl-1-[4-(3-nitrophenyl)piperazin-1-yl]propan-1-one
CID 114327555
[4-(3-nitrophenyl)piperazin-1-yl]-piperidin-3-ylmethanone;dihydrochloride
CID 119858316
2-(methylamino)-1-[4-(3-nitrophenyl)piperazin-1-yl]ethanone
CID 61259786
[4-(3-fluorophenyl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 110869127

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone (CID 55780882) is [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone is O=C(C1CC(c2cccc(F)c2)=NO1)N1CCN(c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is YVULCFGJVAKRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-15-4-1-3-14(11-15)18-13-19(29-22-18)20(26)24-9-7-23(8-10-24)16-5-2-6-17(12-16)25(27)28/h1-6,11-12,19H,7-10,13H2.
What are the key properties of [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone?
[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 398.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[4-(3-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55780882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).