2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone

C23H22FN5O5 — CID 4540955

IUPAC2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3noc(-c4cccc(F)c4)n3)CC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22FN5O5/c1-14-6-7-17(11-19(14)29(32)33)23(31)28-9-8-27(13-15(28)2)21(30)12-20-25-22(34-26-20)16-4-3-5-18(24)10-16/h3-7,10-11,15H,8-9,12-13H2,1-2H3
InChIKeyHZVIHAQUKXLRLB-UHFFFAOYSA-N
MW467.46 g/mol
LogP3.01
Rot. Bonds5

About 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone

2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone (PubChem CID 4540955) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone
PubChem CID4540955
Molecular FormulaC23H22FN5O5
Molecular Weight467.46 g/mol
Exact Mass467.16
IUPAC Name2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)Cc3noc(-c4cccc(F)c4)n3)CC2C)cc1[N+](=O)[O-]
InChIInChI=1S/C23H22FN5O5/c1-14-6-7-17(11-19(14)29(32)33)23(31)28-9-8-27(13-15(28)2)21(30)12-20-25-22(34-26-20)16-4-3-5-18(24)10-16/h3-7,10-11,15H,8-9,12-13H2,1-2H3
InChIKeyHZVIHAQUKXLRLB-UHFFFAOYSA-N
XLogP3.01
TPSA122.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone (CID 4540955) is 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone is Cc1ccc(C(=O)N2CCN(C(=O)Cc3noc(-c4cccc(F)c4)n3)CC2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is HZVIHAQUKXLRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O5/c1-14-6-7-17(11-19(14)29(32)33)23(31)28-9-8-27(13-15(28)2)21(30)12-20-25-22(34-26-20)16-4-3-5-18(24)10-16/h3-7,10-11,15H,8-9,12-13H2,1-2H3.
What are the key properties of 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone?
2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 467.46 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4540955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).