4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C24H25F3N6O4S — CID 10311876

IUPAC4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H25F3N6O4S/c1-16-19(23(35)33(22(16)34)18-6-5-17(13-28)20(12-18)24(25,26)27)4-3-7-31-8-10-32(11-9-31)38(36,37)21-14-30(2)15-29-21/h5-6,12,14-15H,3-4,7-11H2,1-2H3
InChIKeyDIQDQGDCYTXLRL-UHFFFAOYSA-N
MW550.56 g/mol
LogP2.29
Rot. Bonds7

About 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10311876) has the molecular formula C24H25F3N6O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID10311876
Molecular FormulaC24H25F3N6O4S
Molecular Weight550.56 g/mol
Exact Mass550.16
IUPAC Name4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C24H25F3N6O4S/c1-16-19(23(35)33(22(16)34)18-6-5-17(13-28)20(12-18)24(25,26)27)4-3-7-31-8-10-32(11-9-31)38(36,37)21-14-30(2)15-29-21/h5-6,12,14-15H,3-4,7-11H2,1-2H3
InChIKeyDIQDQGDCYTXLRL-UHFFFAOYSA-N
XLogP2.29
TPSA119.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(1-methylimidazol-4-yl)sulfonyl-N-(4-methylphenyl)piperidine-4-carboxamide
CID 16028043
2-{4-[(4-Methylpiperidin-1-YL)sulfonyl]-1H-imidazol-1-YL}-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}ethan-1-one
CID 20949679
N-(3-Cyanophenyl)-2-[4-(piperidine-1-sulfonyl)-1H-imidazol-1-YL]acetamide
CID 24792837
N-(4-Cyanophenyl)-2-[4-(piperidine-1-sulfonyl)-1H-imidazol-1-YL]acetamide
CID 24793767
N-(3,4-dimethylphenyl)-1-(1H-imidazol-4-ylsulfonyl)-3-piperidinecarboxamide
CID 5308159
N-(3-cyanophenyl)-2-{4-[(4-methylpiperidin-1-yl)sulfonyl]-1H-imidazol-1-yl}acetamide
CID 24790985
1-[(1-ethyl-1H-imidazol-4-yl)sulfonyl]-N-(4-ethylphenyl)piperidine-4-carboxamide
CID 53085466
N-(4-Ethylphenyl)-1-{[1-(propan-2-YL)-1H-imidazol-4-YL]sulfonyl}piperidine-4-carboxamide
CID 53085553
N-(3,4-Dimethylphenyl)-1-{[1-(propan-2-YL)-1H-imidazol-4-YL]sulfonyl}piperidine-4-carboxamide
CID 53085578
1-{[1-(Propan-2-YL)-1H-imidazol-4-YL]sulfonyl}-N-[4-(propan-2-YL)phenyl]piperidine-4-carboxamide
CID 53085588
N-(3-Ethylphenyl)-1-{[1-(propan-2-YL)-1H-imidazol-4-YL]sulfonyl}piperidine-4-carboxamide
CID 53085589
N-(3-Fluoro-4-methylphenyl)-1-{[1-(propan-2-YL)-1H-imidazol-4-YL]sulfonyl}piperidine-4-carboxamide
CID 53085593

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 10311876) is 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DIQDQGDCYTXLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4S/c1-16-19(23(35)33(22(16)34)18-6-5-17(13-28)20(12-18)24(25,26)27)4-3-7-31-8-10-32(11-9-31)38(36,37)21-14-30(2)15-29-21/h5-6,12,14-15H,3-4,7-11H2,1-2H3.
What are the key properties of 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 550.56 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[3-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]propyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10311876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).