4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C27H36F3N5O2S — CID 87999922

IUPAC4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)N1C[C@@H](C)N(CCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)[C@@H](C)C1
InChIInChI=1S/C27H36F3N5O2S/c1-18-16-32(20(3)36)17-19(2)33(18)12-8-6-7-9-13-34-25(38)35(24(37)26(34,4)5)22-11-10-21(15-31)23(14-22)27(28,29)30/h10-11,14,18-19H,6-9,12-13,16-17H2,1-5H3/t18-,19+
InChIKeyLXNVDKQMWMTVMV-KDURUIRLSA-N
MW551.68 g/mol
LogP4.79
Rot. Bonds8

About 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 87999922) has the molecular formula C27H36F3N5O2S and a molecular weight of 551.68 g/mol. Its IUPAC name is 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID87999922
Molecular FormulaC27H36F3N5O2S
Molecular Weight551.68 g/mol
Exact Mass551.25
IUPAC Name4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(=O)N1C[C@@H](C)N(CCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)[C@@H](C)C1
InChIInChI=1S/C27H36F3N5O2S/c1-18-16-32(20(3)36)17-19(2)33(18)12-8-6-7-9-13-34-25(38)35(24(37)26(34,4)5)22-11-10-21(15-31)23(14-22)27(28,29)30/h10-11,14,18-19H,6-9,12-13,16-17H2,1-5H3/t18-,19+
InChIKeyLXNVDKQMWMTVMV-KDURUIRLSA-N
XLogP4.79
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 20761891
4-[3-[5-(4-acetyl-2,6-dimethylpiperazin-1-yl)pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562705
4-[3-[7-[(2S,6R)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 87999160
4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562536
4-[3-[7-(4-acetyl-2,6-dimethylpiperazin-1-yl)heptyl]-4,4-dimethyl-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562723
4-(4,4-dimethyl-3-octyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 91195000
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butanoic acid
CID 25132127
4-[4,4-dimethyl-3-[7-(4-methylpiperazin-1-yl)heptyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562625
4-[3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562783
4-[3-[4-(2,5-dimethyl-4-methylsulfonylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562744
4-[7-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]heptyl]piperazine-1-carbonitrile
CID 22563118
4-[3-[5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562492

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 87999922) is 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(=O)N1C[C@@H](C)N(CCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)[C@@H](C)C1.
What is the InChIKey of 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is LXNVDKQMWMTVMV-KDURUIRLSA-N. The full InChI is InChI=1S/C27H36F3N5O2S/c1-18-16-32(20(3)36)17-19(2)33(18)12-8-6-7-9-13-34-25(38)35(24(37)26(34,4)5)22-11-10-21(15-31)23(14-22)27(28,29)30/h10-11,14,18-19H,6-9,12-13,16-17H2,1-5H3/t18-,19+.
What are the key properties of 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 551.68 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87999922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).