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

C30H31F3N4O3 — CID 10289678

IUPAC4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCCCCN2CCN(C(=O)c3ccccc3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C30H31F3N4O3/c1-21-25(29(40)37(27(21)38)24-13-12-23(20-34)26(19-24)30(31,32)33)11-7-2-3-8-14-35-15-17-36(18-16-35)28(39)22-9-5-4-6-10-22/h4-6,9-10,12-13,19H,2-3,7-8,11,14-18H2,1H3
InChIKeyBRHXWCLQCIVYCG-UHFFFAOYSA-N
MW552.60 g/mol
LogP5.18
Rot. Bonds9

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

4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 10289678) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID10289678
Molecular FormulaC30H31F3N4O3
Molecular Weight552.60 g/mol
Exact Mass552.23
IUPAC Name4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1=C(CCCCCCN2CCN(C(=O)c3ccccc3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C30H31F3N4O3/c1-21-25(29(40)37(27(21)38)24-13-12-23(20-34)26(19-24)30(31,32)33)11-7-2-3-8-14-35-15-17-36(18-16-35)28(39)22-9-5-4-6-10-22/h4-6,9-10,12-13,19H,2-3,7-8,11,14-18H2,1H3
InChIKeyBRHXWCLQCIVYCG-UHFFFAOYSA-N
XLogP5.18
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[6-[4-(4-chlorobenzoyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10239996
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-[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-[6-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22563054
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
4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 22562420
4-[6-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]hexyl]-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 22562929
4-[3-[6-[4-(3-cyanophenyl)sulfonylpiperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562898
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 10289678) is 4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is CC1=C(CCCCCCN2CCN(C(=O)c3ccccc3)CC2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BRHXWCLQCIVYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c1-21-25(29(40)37(27(21)38)24-13-12-23(20-34)26(19-24)30(31,32)33)11-7-2-3-8-14-35-15-17-36(18-16-35)28(39)22-9-5-4-6-10-22/h4-6,9-10,12-13,19H,2-3,7-8,11,14-18H2,1H3.
What are the key properties of 4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 552.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10289678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).