1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride

C22H22ClFN4O2 — CID 162329357

IUPAC1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1N1CCN(Cc2cncc(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C22H21FN4O2.ClH/c23-20-7-5-18(6-8-20)19-13-17(14-24-15-19)16-25-9-11-26(12-10-25)21-3-1-2-4-22(21)27(28)29;/h1-8,13-15H,9-12,16H2;1H
InChIKeyCGPXKMAFKNIPQT-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.54
Rot. Bonds5

About 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride

1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride (PubChem CID 162329357) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
PubChem CID162329357
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccccc1N1CCN(Cc2cncc(-c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C22H21FN4O2.ClH/c23-20-7-5-18(6-8-20)19-13-17(14-24-15-19)16-25-9-11-26(12-10-25)21-3-1-2-4-22(21)27(28)29;/h1-8,13-15H,9-12,16H2;1H
InChIKeyCGPXKMAFKNIPQT-UHFFFAOYSA-N
XLogP4.54
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.54
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-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-phenylpiperazine
CID 21186124
1-benzyl-4-(2-nitrophenyl)piperazine
CID 518171
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine;yttrium
CID 58356862
2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol
CID 21186130
1-benzyl-4-(4-nitro-3-pyridinyl)piperazine
CID 71651530
1-(2-methoxyphenyl)-4-[(5-phenyl-3-pyridinyl)methyl]piperazine;1-(2-methoxyphenyl)piperazine;dihydrate;trihydrochloride
CID 159209480
N-[2-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 31372103
1,3-dimethyl-5-[[4-(2-nitrophenyl)piperazin-1-yl]methyl]pyrazolo[5,4-b]pyridine
CID 87013100
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazine
CID 70113335
2-[4-(2-nitrophenyl)piperazin-1-yl]ethanol;hydrochloride
CID 17384295
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol
CID 2845238
N-[1-(4-fluorophenyl)ethyl]-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 46561002

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride?
The IUPAC name of 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride (CID 162329357) is 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride is Cl.O=[N+]([O-])c1ccccc1N1CCN(Cc2cncc(-c3ccc(F)cc3)c2)CC1.
What is the InChIKey of 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride?
The InChIKey is CGPXKMAFKNIPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2.ClH/c23-20-7-5-18(6-8-20)19-13-17(14-24-15-19)16-25-9-11-26(12-10-25)21-3-1-2-4-22(21)27(28)29;/h1-8,13-15H,9-12,16H2;1H.
What are the key properties of 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride?
1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride has a molecular weight of 428.90 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-4-(2-nitrophenyl)piperazine;hydrochloride is sourced from PubChem (CID 162329357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).