4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H32F3N5O2S — CID 154941438

About 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 154941438) has the molecular formula C28H32F3N5O2S and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 154941438
• Molecular Formula: C28H32F3N5O2S
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.22
• IUPAC Name: 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCNC[C@H]1C
• InChI: InChI=1S/C28H32F3N5O2S/c1-5-19-14-22(8-9-24(19)38-13-12-34-11-10-33-17-18(34)2)36-26(39)35(25(37)27(36,3)4)21-7-6-20(16-32)23(15-21)28(29,30)31/h6-9,14-15,18,33H,5,10-13,17H2,1-4H3/t18-/m1/s1
• InChIKey: VISJHBBXZIDHOM-GOSISDBHSA-N
• XLogP: 4.73
• TPSA: 71.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 154941438) is 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1OCCN1CCNC[C@H]1C.

What is the InChIKey of 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is VISJHBBXZIDHOM-GOSISDBHSA-N. The full InChI is InChI=1S/C28H32F3N5O2S/c1-5-19-14-22(8-9-24(19)38-13-12-34-11-10-33-17-18(34)2)36-26(39)35(25(37)27(36,3)4)21-7-6-20(16-32)23(15-21)28(29,30)31/h6-9,14-15,18,33H,5,10-13,17H2,1-4H3/t18-/m1/s1.

What are the key properties of 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 559.66 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-ethyl-4-[2-[(2R)-2-methylpiperazin-1-yl]ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 154941438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).