(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid

C20H20FN3O7 — CID 17366487

IUPAC(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H18FN3O3.C2H2O4/c19-16-5-2-4-15(12-16)18(23)21-9-7-20(8-10-21)13-14-3-1-6-17(11-14)22(24)25;3-1(4)2(5)6/h1-6,11-12H,7-10,13H2;(H,3,4)(H,5,6)
InChIKeyMGBFPMJLTVGWCV-UHFFFAOYSA-N
MW433.39 g/mol
LogP1.85
Rot. Bonds4

About (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid

(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid (PubChem CID 17366487) has the molecular formula C20H20FN3O7 and a molecular weight of 433.39 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
PubChem CID17366487
Molecular FormulaC20H20FN3O7
Molecular Weight433.39 g/mol
Exact Mass433.13
IUPAC Name(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H18FN3O3.C2H2O4/c19-16-5-2-4-15(12-16)18(23)21-9-7-20(8-10-21)13-14-3-1-6-17(11-14)22(24)25;3-1(4)2(5)6/h1-6,11-12H,7-10,13H2;(H,3,4)(H,5,6)
InChIKeyMGBFPMJLTVGWCV-UHFFFAOYSA-N
XLogP1.85
TPSA141.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid 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

[3,5-bis(trifluoromethyl)phenyl]-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 60590912
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
CID 17366433
3-[[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122028616
(3,4-dimethoxyphenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 33078343
1-methyl-4-[4-[(3-nitrophenyl)methyl]piperazine-1-carbonyl]pyridin-2-one
CID 48733231
(3-nitrophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572593
(3-fluorophenyl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366596
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2,2-diphenylethanone;oxalic acid
CID 17366338
[4-[(4-ethylphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 764804
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 30937585
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The IUPAC name of (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid (CID 17366487) is (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid.
What is the SMILES notation for (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The canonical SMILES for (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccc(F)c1)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
The InChIKey is MGBFPMJLTVGWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3.C2H2O4/c19-16-5-2-4-15(12-16)18(23)21-9-7-20(8-10-21)13-14-3-1-6-17(11-14)22(24)25;3-1(4)2(5)6/h1-6,11-12H,7-10,13H2;(H,3,4)(H,5,6).
What are the key properties of (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid?
(3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid has a molecular weight of 433.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid is sourced from PubChem (CID 17366487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).