2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide

C21H21FN4O4 — CID 91634962

IUPAC2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
SMILESCCC(C)C(NC(=O)Cc1ccc(F)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C21H21FN4O4/c1-3-13(2)19(23-18(27)11-14-7-9-16(22)10-8-14)21-24-20(25-30-21)15-5-4-6-17(12-15)26(28)29/h4-10,12-13,19H,3,11H2,1-2H3,(H,23,27)
InChIKeyVNIFIIVRPUFESN-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.23
Rot. Bonds8

About 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide

2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide (PubChem CID 91634962) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
PubChem CID91634962
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide
SMILESCCC(C)C(NC(=O)Cc1ccc(F)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C21H21FN4O4/c1-3-13(2)19(23-18(27)11-14-7-9-16(22)10-8-14)21-24-20(25-30-21)15-5-4-6-17(12-15)26(28)29/h4-10,12-13,19H,3,11H2,1-2H3,(H,23,27)
InChIKeyVNIFIIVRPUFESN-UHFFFAOYSA-N
XLogP4.23
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.23
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

2-(4-fluorophenyl)-N-[(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethyl]acetamide
CID 97038139
N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 49179718
N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348649
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
3-(3-nitrophenyl)-N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083765
[6-[[(1R,2S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]amino]-6-oxohexyl]azanium
CID 7205119
N-[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutyl]-4-methylbenzamide
CID 83288304
N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzamide
CID 83286859
N-[(1R,2S)-2-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
CID 98370359
[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
CID 174465650
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
2-chloro-N-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitrobenzamide
CID 49179767

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide (CID 91634962) is 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide is CCC(C)C(NC(=O)Cc1ccc(F)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide?
The InChIKey is VNIFIIVRPUFESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-3-13(2)19(23-18(27)11-14-7-9-16(22)10-8-14)21-24-20(25-30-21)15-5-4-6-17(12-15)26(28)29/h4-10,12-13,19H,3,11H2,1-2H3,(H,23,27).
What are the key properties of 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide?
2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide has a molecular weight of 412.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[2-methyl-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butyl]acetamide is sourced from PubChem (CID 91634962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).