4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide

C24H22FN5O5 — CID 55713882

IUPAC4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(Oc4ccc(F)cc4)nc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H22FN5O5/c1-16(31)28-10-12-29(13-11-28)21-8-2-17(14-22(21)30(33)34)24(32)27-19-5-9-23(26-15-19)35-20-6-3-18(25)4-7-20/h2-9,14-15H,10-13H2,1H3,(H,27,32)
InChIKeyIVBRMWIFBPKEQA-UHFFFAOYSA-N
MW479.47 g/mol
LogP3.84
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide (PubChem CID 55713882) has the molecular formula C24H22FN5O5 and a molecular weight of 479.47 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide
PubChem CID55713882
Molecular FormulaC24H22FN5O5
Molecular Weight479.47 g/mol
Exact Mass479.16
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(Oc4ccc(F)cc4)nc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H22FN5O5/c1-16(31)28-10-12-29(13-11-28)21-8-2-17(14-22(21)30(33)34)24(32)27-19-5-9-23(26-15-19)35-20-6-3-18(25)4-7-20/h2-9,14-15H,10-13H2,1H3,(H,27,32)
InChIKeyIVBRMWIFBPKEQA-UHFFFAOYSA-N
XLogP3.84
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
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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Related Compounds

4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide
CID 119515216
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride
CID 119515215
4-(4-methylpiperidin-1-yl)-3-nitro-N-(4-pyrazin-2-yloxyphenyl)benzamide
CID 46469000
3-nitro-4-pyrrolidin-1-yl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 38854366
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 55653677
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide (CID 55713882) is 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)Nc3ccc(Oc4ccc(F)cc4)nc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide?
The InChIKey is IVBRMWIFBPKEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O5/c1-16(31)28-10-12-29(13-11-28)21-8-2-17(14-22(21)30(33)34)24(32)27-19-5-9-23(26-15-19)35-20-6-3-18(25)4-7-20/h2-9,14-15H,10-13H2,1H3,(H,27,32).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide has a molecular weight of 479.47 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide is sourced from PubChem (CID 55713882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).