4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide

C26H27FN4O4 — CID 2959388

IUPAC4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27FN4O4/c1-2-35-25-12-7-19(17-24(25)31(33)34)26(32)28-21-8-10-22(11-9-21)30-15-13-29(14-16-30)18-20-5-3-4-6-23(20)27/h3-12,17H,2,13-16,18H2,1H3,(H,28,32)
InChIKeyGRDGILFQUOLSQN-UHFFFAOYSA-N
MW478.52 g/mol
LogP4.71
Rot. Bonds8

About 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide

4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 2959388) has the molecular formula C26H27FN4O4 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
PubChem CID2959388
Molecular FormulaC26H27FN4O4
Molecular Weight478.52 g/mol
Exact Mass478.20
IUPAC Name4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H27FN4O4/c1-2-35-25-12-7-19(17-24(25)31(33)34)26(32)28-21-8-10-22(11-9-21)30-15-13-29(14-16-30)18-20-5-3-4-6-23(20)27/h3-12,17H,2,13-16,18H2,1H3,(H,28,32)
InChIKeyGRDGILFQUOLSQN-UHFFFAOYSA-N
XLogP4.71
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 4520731
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 17318148
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17318084
4-ethoxy-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-nitrobenzamide
CID 2196430
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-methoxy-3-nitrobenzamide
CID 17388057
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
N-(3,4-difluorophenyl)-4-ethoxy-3-nitrobenzamide
CID 9392336
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide
CID 17111905
4-ethoxy-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 21230245
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 650852
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 17116332
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 2959437

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide (CID 2959388) is 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4F)CC3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide?
The InChIKey is GRDGILFQUOLSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-2-35-25-12-7-19(17-24(25)31(33)34)26(32)28-21-8-10-22(11-9-21)30-15-13-29(14-16-30)18-20-5-3-4-6-23(20)27/h3-12,17H,2,13-16,18H2,1H3,(H,28,32).
What are the key properties of 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide?
4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 478.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 2959388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).