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

C18H14ClFN4O4 — CID 38701413

IUPAC4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClFN4O4/c19-12-6-4-11(5-7-12)18-22-17(28-23-18)3-1-2-16(25)21-13-8-9-14(20)15(10-13)24(26)27/h4-10H,1-3H2,(H,21,25)
InChIKeyVLSUNSMGPZGYDZ-UHFFFAOYSA-N
MW404.79 g/mol
LogP4.40
Rot. Bonds7

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

4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide (PubChem CID 38701413) has the molecular formula C18H14ClFN4O4 and a molecular weight of 404.79 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
PubChem CID38701413
Molecular FormulaC18H14ClFN4O4
Molecular Weight404.79 g/mol
Exact Mass404.07
IUPAC Name4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide
SMILESO=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14ClFN4O4/c19-12-6-4-11(5-7-12)18-22-17(28-23-18)3-1-2-16(25)21-13-8-9-14(20)15(10-13)24(26)27/h4-10H,1-3H2,(H,21,25)
InChIKeyVLSUNSMGPZGYDZ-UHFFFAOYSA-N
XLogP4.40
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 54.40
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

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 36662990
N-(4-chlorophenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 38886325
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-iodophenyl)butanamide
CID 39892599
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
CID 17101498
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylsulfanylphenyl)butanamide
CID 38739993
N,N'-bis(4-fluoro-3-nitrophenyl)pentanediamide
CID 4303961
N-(3-chloro-4-fluorophenyl)-3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100764102
N-(4-chlorophenyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 41466780
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide
CID 46480608
N-(3,4-difluorophenyl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 9080473
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-chlorophenyl)propanamide
CID 100759437
N-(4-chlorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100762340

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide (CID 38701413) is 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide is O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide?
The InChIKey is VLSUNSMGPZGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O4/c19-12-6-4-11(5-7-12)18-22-17(28-23-18)3-1-2-16(25)21-13-8-9-14(20)15(10-13)24(26)27/h4-10H,1-3H2,(H,21,25).
What are the key properties of 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide?
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide has a molecular weight of 404.79 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-fluoro-3-nitrophenyl)butanamide is sourced from PubChem (CID 38701413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).