3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide

C26H26FN3O2 — CID 1057923

IUPAC3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)c4cccc(F)c4)cc3)CC2)c1
InChIInChI=1S/C26H26FN3O2/c1-19-4-2-5-20(16-19)17-25(31)30-14-12-29(13-15-30)24-10-8-23(9-11-24)28-26(32)21-6-3-7-22(27)18-21/h2-11,16,18H,12-15,17H2,1H3,(H,28,32)
InChIKeyILUSLZZYNIVXFR-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.28
Rot. Bonds5

About 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide

3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide (PubChem CID 1057923) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
PubChem CID1057923
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
SMILESCc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)c4cccc(F)c4)cc3)CC2)c1
InChIInChI=1S/C26H26FN3O2/c1-19-4-2-5-20(16-19)17-25(31)30-14-12-29(13-15-30)24-10-8-23(9-11-24)28-26(32)21-6-3-7-22(27)18-21/h2-11,16,18H,12-15,17H2,1H3,(H,28,32)
InChIKeyILUSLZZYNIVXFR-UHFFFAOYSA-N
XLogP4.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
2-(4-fluorophenyl)-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057942
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 1057903
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
3-bromo-N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 42663751
2-methoxy-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 1057943
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 952383
3-methyl-N-[4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]benzamide
CID 71951918
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 649966
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]nonanamide
CID 3935359
1-(2-bromophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058051

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide (CID 1057923) is 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide is Cc1cccc(CC(=O)N2CCN(c3ccc(NC(=O)c4cccc(F)c4)cc3)CC2)c1.
What is the InChIKey of 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
The InChIKey is ILUSLZZYNIVXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-19-4-2-5-20(16-19)17-25(31)30-14-12-29(13-15-30)24-10-8-23(9-11-24)28-26(32)21-6-3-7-22(27)18-21/h2-11,16,18H,12-15,17H2,1H3,(H,28,32).
What are the key properties of 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide?
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide has a molecular weight of 431.51 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 1057923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).