4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H40F3N5O3S2 — CID 22562905

IUPAC4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)S(=O)(=O)N1CCN(CCCCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1
InChIInChI=1S/C28H40F3N5O3S2/c1-21(2)41(38,39)34-17-15-33(16-18-34)13-9-7-5-6-8-10-14-35-26(40)36(25(37)27(35,3)4)23-12-11-22(20-32)24(19-23)28(29,30)31/h11-12,19,21H,5-10,13-18H2,1-4H3
InChIKeyPAPZSTUMZXFLDI-UHFFFAOYSA-N
MW615.79 g/mol
LogP4.99
Rot. Bonds12

About 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562905) has the molecular formula C28H40F3N5O3S2 and a molecular weight of 615.79 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22562905
Molecular FormulaC28H40F3N5O3S2
Molecular Weight615.79 g/mol
Exact Mass615.25
IUPAC Name4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)S(=O)(=O)N1CCN(CCCCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1
InChIInChI=1S/C28H40F3N5O3S2/c1-21(2)41(38,39)34-17-15-33(16-18-34)13-9-7-5-6-8-10-14-35-26(40)36(25(37)27(35,3)4)23-12-11-22(20-32)24(19-23)28(29,30)31/h11-12,19,21H,5-10,13-18H2,1-4H3
InChIKeyPAPZSTUMZXFLDI-UHFFFAOYSA-N
XLogP4.99
TPSA87.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.79
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562905) is 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(C)S(=O)(=O)N1CCN(CCCCCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is PAPZSTUMZXFLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3N5O3S2/c1-21(2)41(38,39)34-17-15-33(16-18-34)13-9-7-5-6-8-10-14-35-26(40)36(25(37)27(35,3)4)23-12-11-22(20-32)24(19-23)28(29,30)31/h11-12,19,21H,5-10,13-18H2,1-4H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 615.79 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-[8-(4-propan-2-ylsulfonylpiperazin-1-yl)octyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).