4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide

C20H19FN4O4 — CID 55877491

IUPAC4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCc1nc(-c2ccc(F)cc2)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O4/c1-13(15-4-2-5-17(12-15)25(27)28)22-18(26)6-3-7-19-23-20(24-29-19)14-8-10-16(21)11-9-14/h2,4-5,8-13H,3,6-7H2,1H3,(H,22,26)
InChIKeyCECZYOSSULXRKE-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.98
Rot. Bonds8

About 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide

4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide (PubChem CID 55877491) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide
PubChem CID55877491
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide
SMILESCC(NC(=O)CCCc1nc(-c2ccc(F)cc2)no1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H19FN4O4/c1-13(15-4-2-5-17(12-15)25(27)28)22-18(26)6-3-7-19-23-20(24-29-19)14-8-10-16(21)11-9-14/h2,4-5,8-13H,3,6-7H2,1H3,(H,22,26)
InChIKeyCECZYOSSULXRKE-UHFFFAOYSA-N
XLogP3.98
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
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

N-[(1R)-1-(3-chlorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9181748
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 27660244
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9426673
4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-[1-(3-sulfamoylphenyl)ethyl]butanamide
CID 42921804
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 51064745
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100754420
4-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(1-pyridin-3-ylethyl)butanamide
CID 24642203
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide
CID 55692680
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55651467
N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55491882
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9369742
3-amino-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 54862606

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide?
The IUPAC name of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide (CID 55877491) is 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide is CC(NC(=O)CCCc1nc(-c2ccc(F)cc2)no1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide?
The InChIKey is CECZYOSSULXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c1-13(15-4-2-5-17(12-15)25(27)28)22-18(26)6-3-7-19-23-20(24-29-19)14-8-10-16(21)11-9-14/h2,4-5,8-13H,3,6-7H2,1H3,(H,22,26).
What are the key properties of 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide?
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide has a molecular weight of 398.39 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-nitrophenyl)ethyl]butanamide is sourced from PubChem (CID 55877491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).