N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide

C24H22FN5O5 — CID 141474053

IUPACN-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide
SMILESO=C(NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H22FN5O5/c25-19-3-7-21(8-4-19)28-11-9-27(10-12-28)20-5-1-17(2-6-20)16-26-24(31)18-13-22(29(32)33)15-23(14-18)30(34)35/h1-8,13-15H,9-12,16H2,(H,26,31)
InChIKeyQAMZOBRPUYBYOB-UHFFFAOYSA-N
MW479.47 g/mol
LogP3.90
Rot. Bonds7

About N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide

N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide (PubChem CID 141474053) has the molecular formula C24H22FN5O5 and a molecular weight of 479.47 g/mol. Its IUPAC name is N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide
PubChem CID141474053
Molecular FormulaC24H22FN5O5
Molecular Weight479.47 g/mol
Exact Mass479.16
IUPAC NameN-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide
SMILESO=C(NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C24H22FN5O5/c25-19-3-7-21(8-4-19)28-11-9-27(10-12-28)20-5-1-17(2-6-20)16-26-24(31)18-13-22(29(32)33)15-23(14-18)30(34)35/h1-8,13-15H,9-12,16H2,(H,26,31)
InChIKeyQAMZOBRPUYBYOB-UHFFFAOYSA-N
XLogP3.90
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide (CID 141474053) is N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide is O=C(NCc1ccc(N2CCN(c3ccc(F)cc3)CC2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide?
The InChIKey is QAMZOBRPUYBYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O5/c25-19-3-7-21(8-4-19)28-11-9-27(10-12-28)20-5-1-17(2-6-20)16-26-24(31)18-13-22(29(32)33)15-23(14-18)30(34)35/h1-8,13-15H,9-12,16H2,(H,26,31).
What are the key properties of N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide?
N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide has a molecular weight of 479.47 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]methyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 141474053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).