(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

C17H18FN4O3+ — CID 9226665

IUPAC(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C17H17FN4O3/c18-15-2-1-14(11-16(15)22(24)25)17(23)21-9-7-20(8-10-21)12-13-3-5-19-6-4-13/h1-6,11H,7-10,12H2/p+1
InChIKeyFIYKQJMAAVGCLU-UHFFFAOYSA-O
MW345.35 g/mol
LogP0.67
Rot. Bonds4

About (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone

(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9226665) has the molecular formula C17H18FN4O3+ and a molecular weight of 345.35 g/mol. Its IUPAC name is (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9226665
Molecular FormulaC17H18FN4O3+
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C17H17FN4O3/c18-15-2-1-14(11-16(15)22(24)25)17(23)21-9-7-20(8-10-21)12-13-3-5-19-6-4-13/h1-6,11H,7-10,12H2/p+1
InChIKeyFIYKQJMAAVGCLU-UHFFFAOYSA-O
XLogP0.67
TPSA80.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9398000
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
(3-bromo-4-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226727
(5-bromo-3-pyridinyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226069
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
(5-nitro-2-pyrrolidin-1-ylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226307
4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
(4-fluoro-3-nitrophenyl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63977656
1-[2-chloro-5-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]pyrrolidin-2-one
CID 9226697

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9226665) is (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1ccc(F)c([N+](=O)[O-])c1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is FIYKQJMAAVGCLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17FN4O3/c18-15-2-1-14(11-16(15)22(24)25)17(23)21-9-7-20(8-10-21)12-13-3-5-19-6-4-13/h1-6,11H,7-10,12H2/p+1.
What are the key properties of (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone?
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 345.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9226665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).