3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione

C31H36F4N4O3 — CID 22562966

IUPAC3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione
SMILESCC1=C(CCCCCCN2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)C(=O)N(c2ccc(C(F)(F)F)c(F)c2)C1=O
InChIInChI=1S/C31H36F4N4O3/c1-21-25(30(42)39(28(21)40)24-13-14-26(27(32)20-24)31(33,34)35)8-6-4-5-7-15-37-16-18-38(19-17-37)29(41)22-9-11-23(12-10-22)36(2)3/h9-14,20H,4-8,15-19H2,1-3H3
InChIKeyGBSXSHAKRCLAEG-UHFFFAOYSA-N
MW588.65 g/mol
LogP5.51
Rot. Bonds10

About 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione

3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione (PubChem CID 22562966) has the molecular formula C31H36F4N4O3 and a molecular weight of 588.65 g/mol. Its IUPAC name is 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione
PubChem CID22562966
Molecular FormulaC31H36F4N4O3
Molecular Weight588.65 g/mol
Exact Mass588.27
IUPAC Name3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione
SMILESCC1=C(CCCCCCN2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)C(=O)N(c2ccc(C(F)(F)F)c(F)c2)C1=O
InChIInChI=1S/C31H36F4N4O3/c1-21-25(30(42)39(28(21)40)24-13-14-26(27(32)20-24)31(33,34)35)8-6-4-5-7-15-37-16-18-38(19-17-37)29(41)22-9-11-23(12-10-22)36(2)3/h9-14,20H,4-8,15-19H2,1-3H3
InChIKeyGBSXSHAKRCLAEG-UHFFFAOYSA-N
XLogP5.51
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.65
LogP ≤ 55.51
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-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10289678
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
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-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22563163
O-methyl 4-[8-[1-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2,5-dioxopyrrol-3-yl]octyl]piperazine-1-carbothioate
CID 91292812
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-[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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione?
The IUPAC name of 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione (CID 22562966) is 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione?
The canonical SMILES for 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione is CC1=C(CCCCCCN2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)C(=O)N(c2ccc(C(F)(F)F)c(F)c2)C1=O.
What is the InChIKey of 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione?
The InChIKey is GBSXSHAKRCLAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N4O3/c1-21-25(30(42)39(28(21)40)24-13-14-26(27(32)20-24)31(33,34)35)8-6-4-5-7-15-37-16-18-38(19-17-37)29(41)22-9-11-23(12-10-22)36(2)3/h9-14,20H,4-8,15-19H2,1-3H3.
What are the key properties of 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione?
3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione has a molecular weight of 588.65 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 22562966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).