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

C27H38F3N5O3S2 — CID 87999160

About 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

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 (PubChem CID 87999160) has the molecular formula C27H38F3N5O3S2 and a molecular weight of 601.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 87999160
• Molecular Formula: C27H38F3N5O3S2
• Molecular Weight: 601.76 g/mol
• Exact Mass: 601.24
• IUPAC Name: 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
• SMILES: C[C@@H]1CN(S(C)(=O)=O)C[C@H](C)N1CCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C27H38F3N5O3S2/c1-19-17-32(40(5,37)38)18-20(2)33(19)13-9-7-6-8-10-14-34-25(39)35(24(36)26(34,3)4)22-12-11-21(16-31)23(15-22)27(28,29)30/h11-12,15,19-20H,6-10,13-14,17-18H2,1-5H3/t19-,20+
• InChIKey: CGLVPYBEZXAMOZ-BGYRXZFFSA-N
• XLogP: 4.59
• TPSA: 87.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.76
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H]1CN(S(C)(=O)=O)C[C@H](C)N1CCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 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?

The InChIKey is CGLVPYBEZXAMOZ-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H38F3N5O3S2/c1-19-17-32(40(5,37)38)18-20(2)33(19)13-9-7-6-8-10-14-34-25(39)35(24(36)26(34,3)4)22-12-11-21(16-31)23(15-22)27(28,29)30/h11-12,15,19-20H,6-10,13-14,17-18H2,1-5H3/t19-,20+.

What are the key properties of 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?

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 has a molecular weight of 601.76 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 87999160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).