1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione

C20H21FN4O4 — CID 47035344

IUPAC1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O4/c21-16-6-4-15(5-7-16)18(26)2-1-3-20(27)24-12-10-23(11-13-24)17-8-9-19(22-14-17)25(28)29/h4-9,14H,1-3,10-13H2
InChIKeyOVQCDUGKBSGWNA-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.83
Rot. Bonds7

About 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione

1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione (PubChem CID 47035344) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione
PubChem CID47035344
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H21FN4O4/c21-16-6-4-15(5-7-16)18(26)2-1-3-20(27)24-12-10-23(11-13-24)17-8-9-19(22-14-17)25(28)29/h4-9,14H,1-3,10-13H2
InChIKeyOVQCDUGKBSGWNA-UHFFFAOYSA-N
XLogP2.83
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
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

1-(4-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 110298115
methyl 4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]-4-oxobutanoate
CID 28526505
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
2-(4-chlorophenoxy)-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526630
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4-nitroanilino)butan-1-one
CID 51210880
1-(3-fluoropropyl)-4-(6-nitro-3-pyridinyl)piperazine
CID 121001014
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 4167422
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
4-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]benzonitrile
CID 154640970
2-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]acetic acid
CID 79608617

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione?
The IUPAC name of 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione (CID 47035344) is 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione?
The canonical SMILES for 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione is O=C(CCCC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione?
The InChIKey is OVQCDUGKBSGWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-16-6-4-15(5-7-16)18(26)2-1-3-20(27)24-12-10-23(11-13-24)17-8-9-19(22-14-17)25(28)29/h4-9,14H,1-3,10-13H2.
What are the key properties of 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione?
1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione has a molecular weight of 400.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]pentane-1,5-dione is sourced from PubChem (CID 47035344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).