4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C26H25F3N4O4S — CID 10289631

IUPAC4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H25F3N4O4S/c1-18-22(25(35)33(24(18)34)21-8-7-20(16-30)23(15-21)26(27,28)29)9-10-31-11-13-32(14-12-31)38(36,37)17-19-5-3-2-4-6-19/h2-8,15H,9-14,17H2,1H3
InChIKeyKWGUDRAQEJVJLN-UHFFFAOYSA-N
MW546.57 g/mol
LogP3.30
Rot. Bonds7

About 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10289631) has the molecular formula C26H25F3N4O4S and a molecular weight of 546.57 g/mol. Its IUPAC name is 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID10289631
Molecular FormulaC26H25F3N4O4S
Molecular Weight546.57 g/mol
Exact Mass546.15
IUPAC Name4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H25F3N4O4S/c1-18-22(25(35)33(24(18)34)21-8-7-20(16-30)23(15-21)26(27,28)29)9-10-31-11-13-32(14-12-31)38(36,37)17-19-5-3-2-4-6-19/h2-8,15H,9-14,17H2,1H3
InChIKeyKWGUDRAQEJVJLN-UHFFFAOYSA-N
XLogP3.30
TPSA101.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile 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-[3-[5-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfonyl]piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562757
4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10153320
4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562898
4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10289678
4-[3-methyl-4-[7-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]heptyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562972
4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22563163
4-[3-[4-[4-(2,6-difluorobenzoyl)piperazin-1-yl]butyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562895
4-[3-methyl-4-[6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562410
4-[3-[6-[4-(4-chlorobenzoyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10239996
O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate
CID 91292812
4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562821
N-(3-cyanophenyl)-4-[5-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]pentyl]piperazine-1-carboxamide
CID 22562363

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 10289631) is 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCN2CCN(S(=O)(=O)Cc3ccccc3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is KWGUDRAQEJVJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4S/c1-18-22(25(35)33(24(18)34)21-8-7-20(16-30)23(15-21)26(27,28)29)9-10-31-11-13-32(14-12-31)38(36,37)17-19-5-3-2-4-6-19/h2-8,15H,9-14,17H2,1H3.
What are the key properties of 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 546.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10289631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).