4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C29H35F3N6O4S — CID 22562448

IUPAC4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCCCCCCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C29H35F3N6O4S/c1-21-24(28(40)38(27(21)39)23-11-10-22(18-33)25(17-23)29(30,31)32)9-7-5-3-4-6-8-12-36-13-15-37(16-14-36)43(41,42)26-19-35(2)20-34-26/h10-11,17,19-20H,3-9,12-16H2,1-2H3
InChIKeyNXHADBHYAMQKOM-UHFFFAOYSA-N
MW620.70 g/mol
LogP4.24
Rot. Bonds12

About 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562448) has the molecular formula C29H35F3N6O4S and a molecular weight of 620.70 g/mol. Its IUPAC name is 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22562448
Molecular FormulaC29H35F3N6O4S
Molecular Weight620.70 g/mol
Exact Mass620.24
IUPAC Name4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCCCCCCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C29H35F3N6O4S/c1-21-24(28(40)38(27(21)39)23-11-10-22(18-33)25(17-23)29(30,31)32)9-7-5-3-4-6-8-12-36-13-15-37(16-14-36)43(41,42)26-19-35(2)20-34-26/h10-11,17,19-20H,3-9,12-16H2,1-2H3
InChIKeyNXHADBHYAMQKOM-UHFFFAOYSA-N
XLogP4.24
TPSA119.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.70
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-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

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562448) is 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCCCCCN2CCN(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-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is NXHADBHYAMQKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O4S/c1-21-24(28(40)38(27(21)39)23-11-10-22(18-33)25(17-23)29(30,31)32)9-7-5-3-4-6-8-12-36-13-15-37(16-14-36)43(41,42)26-19-35(2)20-34-26/h10-11,17,19-20H,3-9,12-16H2,1-2H3.
What are the key properties of 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 620.70 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[8-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]octyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).