4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

C27H31F3N6O4S — CID 10175317

IUPAC4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCCCCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H31F3N6O4S/c1-19-22(26(38)36(25(19)37)21-9-8-20(16-31)23(15-21)27(28,29)30)7-5-3-4-6-10-34-11-13-35(14-12-34)41(39,40)24-17-33(2)18-32-24/h8-9,15,17-18H,3-7,10-14H2,1-2H3
InChIKeyJPFLHYPTGLBRMR-UHFFFAOYSA-N
MW592.64 g/mol
LogP3.46
Rot. Bonds10

About 4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10175317) has the molecular formula C27H31F3N6O4S and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID10175317
Molecular FormulaC27H31F3N6O4S
Molecular Weight592.64 g/mol
Exact Mass592.21
IUPAC Name4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCCCCN2CCN(S(=O)(=O)c3cn(C)cn3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C27H31F3N6O4S/c1-19-22(26(38)36(25(19)37)21-9-8-20(16-31)23(15-21)27(28,29)30)7-5-3-4-6-10-34-11-13-35(14-12-34)41(39,40)24-17-33(2)18-32-24/h8-9,15,17-18H,3-7,10-14H2,1-2H3
InChIKeyJPFLHYPTGLBRMR-UHFFFAOYSA-N
XLogP3.46
TPSA119.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 53.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 10175317) is 4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCCCN2CCN(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-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is JPFLHYPTGLBRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4S/c1-19-22(26(38)36(25(19)37)21-9-8-20(16-31)23(15-21)27(28,29)30)7-5-3-4-6-10-34-11-13-35(14-12-34)41(39,40)24-17-33(2)18-32-24/h8-9,15,17-18H,3-7,10-14H2,1-2H3.
What are the key properties of 4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 592.64 g/mol, XLogP of 3.46, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-4-[6-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]hexyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10175317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).