N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide

C26H25F2N3O4S — CID 59822703

IUPACN-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C26H25F2N3O4S/c1-17(32)29-20-7-10-25(24(28)15-20)30-11-13-31(14-12-30)26(33)23-16-21(36(2,34)35)8-9-22(23)18-3-5-19(27)6-4-18/h3-10,15-16H,11-14H2,1-2H3,(H,29,32)
InChIKeyGSDBULJGUKEBDE-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.96
Rot. Bonds5

About N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide

N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide (PubChem CID 59822703) has the molecular formula C26H25F2N3O4S and a molecular weight of 513.57 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
PubChem CID59822703
Molecular FormulaC26H25F2N3O4S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC NameN-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)c(F)c1
InChIInChI=1S/C26H25F2N3O4S/c1-17(32)29-20-7-10-25(24(28)15-20)30-11-13-31(14-12-30)26(33)23-16-21(36(2,34)35)8-9-22(23)18-3-5-19(27)6-4-18/h3-10,15-16H,11-14H2,1-2H3,(H,29,32)
InChIKeyGSDBULJGUKEBDE-UHFFFAOYSA-N
XLogP3.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11857190
[4-[4-(1,3-dihydroxypropyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 69248589
[4-[4-(difluoromethoxymethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822742
[4-[4-(1-ethoxyethyl)-2-fluorophenyl]piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822782
[4-(4-aminophenyl)piperazin-1-yl]-[2-(4-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 59822756
2,6-difluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]benzaldehyde
CID 59822719
1-[2,6-dichloro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 59822724
1-[3-fluoro-4-[4-[2-(2-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
CID 11856404
[2-(4-fluorophenyl)-5-methylsulfonylphenyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 11857189
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-[2-(4-fluorophenoxy)-5-methylsulfonylphenyl]methanone
CID 91177987
[4-[2-fluoro-4-(methoxymethyl)phenyl]piperazin-1-yl]-[2-(3-fluorophenyl)-5-methylsulfonylphenyl]methanone
CID 11853528
[2-(2,4-difluorophenyl)-5-methylsulfonylphenyl]-[4-[2-fluoro-4-(1-methoxyethyl)phenyl]piperazin-1-yl]methanone
CID 11853769

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide?
The IUPAC name of N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide (CID 59822703) is N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide?
The InChIKey is GSDBULJGUKEBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4S/c1-17(32)29-20-7-10-25(24(28)15-20)30-11-13-31(14-12-30)26(33)23-16-21(36(2,34)35)8-9-22(23)18-3-5-19(27)6-4-18/h3-10,15-16H,11-14H2,1-2H3,(H,29,32).
What are the key properties of N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide?
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 513.57 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 59822703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).