1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine

C22H27FN4O2 — CID 1317592

IUPAC1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCC(N3CCN(c4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C22H27FN4O2/c23-21-3-1-2-4-22(21)26-15-13-25(14-16-26)19-9-11-24(12-10-19)17-18-5-7-20(8-6-18)27(28)29/h1-8,19H,9-17H2
InChIKeyAPCKMURWLMDXAR-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.52
Rot. Bonds5

About 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine

1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine (PubChem CID 1317592) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
PubChem CID1317592
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine
SMILESO=[N+]([O-])c1ccc(CN2CCC(N3CCN(c4ccccc4F)CC3)CC2)cc1
InChIInChI=1S/C22H27FN4O2/c23-21-3-1-2-4-22(21)26-15-13-25(14-16-26)19-9-11-24(12-10-19)17-18-5-7-20(8-6-18)27(28)29/h1-8,19H,9-17H2
InChIKeyAPCKMURWLMDXAR-UHFFFAOYSA-N
XLogP3.52
TPSA52.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.52
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-(2-fluorophenyl)-4-(4-nitrophenyl)piperazine
CID 3124723
1-(4-methylcyclohexyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 882791
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 783305
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-nitrophenol
CID 2845238
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-(4-nitrophenyl)-4-[1-(2-phenylethyl)piperidin-4-yl]piperazine;hydrochloride
CID 68755234
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
CID 1332232
1-(1-ethylpiperidin-4-yl)-4-(4-nitrophenyl)piperazine
CID 30983093
1-benzyl-4-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]piperazine
CID 1334692
5-chloro-N-[(3-fluorophenyl)methyl]-6-[4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
CID 59427754

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine?
The IUPAC name of 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine (CID 1317592) is 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine?
The canonical SMILES for 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine is O=[N+]([O-])c1ccc(CN2CCC(N3CCN(c4ccccc4F)CC3)CC2)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine?
The InChIKey is APCKMURWLMDXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2/c23-21-3-1-2-4-22(21)26-15-13-25(14-16-26)19-9-11-24(12-10-19)17-18-5-7-20(8-6-18)27(28)29/h1-8,19H,9-17H2.
What are the key properties of 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine?
1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine has a molecular weight of 398.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]piperazine is sourced from PubChem (CID 1317592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).