(4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone

C22H25FN4O3 — CID 2887815

IUPAC(4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C22H25FN4O3/c23-18-6-4-17(5-7-18)22(28)26-14-12-24(13-15-26)19-8-9-20(27(29)30)21(16-19)25-10-2-1-3-11-25/h4-9,16H,1-3,10-15H2
InChIKeyZOABYQASQNOWAN-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.69
Rot. Bonds4

About (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone

(4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone (PubChem CID 2887815) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
PubChem CID2887815
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name(4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1
InChIInChI=1S/C22H25FN4O3/c23-18-6-4-17(5-7-18)22(28)26-14-12-24(13-15-26)19-8-9-20(27(29)30)21(16-19)25-10-2-1-3-11-25/h4-9,16H,1-3,10-15H2
InChIKeyZOABYQASQNOWAN-UHFFFAOYSA-N
XLogP3.69
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-Nitrophenyl)piperazin-1-yl]-2-phenylethanone
CID 2837888
[4-(3-Morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2919874
(2,4-Dinitrophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 138403244
2-(4-Fluorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2914629
N-(2,4-dimorpholin-4-ylphenyl)-4-fluorobenzamide
CID 4824097
(2-Fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2889326
1-Methyl-4-[4-nitro-2-(1-piperidinylcarbonyl)phenyl]piperazine
CID 2935079
N-[2-(4-methyl-1-piperazinyl)-5-nitrophenyl]benzamide
CID 2966170
1-{4-[Benzyl(methyl)amino]-3-nitrophenyl}piperidine-2,6-dione
CID 12005413
N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitro-benzamide
CID 141474053
1-{4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl}propan-1-one
CID 2877494
1-Benzoyl-4-[4-fluoro-2-nitro-5-(1-piperidinyl)phenyl]piperazine
CID 2877723

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone (CID 2887815) is (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone is O=C(c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCCCC3)c2)CC1.
What is the InChIKey of (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone?
The InChIKey is ZOABYQASQNOWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-18-6-4-17(5-7-18)22(28)26-14-12-24(13-15-26)19-8-9-20(27(29)30)21(16-19)25-10-2-1-3-11-25/h4-9,16H,1-3,10-15H2.
What are the key properties of (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone?
(4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone has a molecular weight of 412.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2887815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).