3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile

C22H22FN5O4 — CID 2968393

IUPAC3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c(F)c1
InChIInChI=1S/C22H22FN5O4/c23-19-13-16(15-24)1-3-18(19)22(29)27-7-5-25(6-8-27)17-2-4-20(28(30)31)21(14-17)26-9-11-32-12-10-26/h1-4,13-14H,5-12H2
InChIKeyFATAYFVLLZBNER-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.40
Rot. Bonds4

About 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile

3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile (PubChem CID 2968393) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
PubChem CID2968393
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c(F)c1
InChIInChI=1S/C22H22FN5O4/c23-19-13-16(15-24)1-3-18(19)22(29)27-7-5-25(6-8-27)17-2-4-20(28(30)31)21(14-17)26-9-11-32-12-10-26/h1-4,13-14H,5-12H2
InChIKeyFATAYFVLLZBNER-UHFFFAOYSA-N
XLogP2.40
TPSA102.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.40
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'}

Analyze 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile 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-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133478994
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(3-nitrophenyl)methanone
CID 4282035
(3-chloro-4-methylphenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2969436
4-[4-(5-methylsulfanyl-2-morpholin-4-ylbenzoyl)piperazin-1-yl]benzonitrile
CID 143289155
1-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 4589175
[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 2948091
N-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 5104311
4-(2-nitro-5-piperazin-1-ylphenyl)morpholine;hydrochloride
CID 17354179
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
3-fluoro-4-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133282774

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile (CID 2968393) is 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCOCC4)c3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is FATAYFVLLZBNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c23-19-13-16(15-24)1-3-18(19)22(29)27-7-5-25(6-8-27)17-2-4-20(28(30)31)21(14-17)26-9-11-32-12-10-26/h1-4,13-14H,5-12H2.
What are the key properties of 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile?
3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 439.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 2968393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).