4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H22F4N4O2S — CID 74220652

About 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 74220652) has the molecular formula C24H22F4N4O2S and a molecular weight of 506.53 g/mol. Its IUPAC name is 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 74220652
• Molecular Formula: C24H22F4N4O2S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OC2CCNCC2)c(F)c1
• InChI: InChI=1S/C24H22F4N4O2S/c1-23(2)21(33)31(15-4-3-14(13-29)18(11-15)24(26,27)28)22(35)32(23)16-5-6-20(19(25)12-16)34-17-7-9-30-10-8-17/h3-6,11-12,17,30H,7-10H2,1-2H3
• InChIKey: UMOKOQRGZBXVIM-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 68.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 74220652) is 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OC2CCNCC2)c(F)c1.

What is the InChIKey of 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is UMOKOQRGZBXVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O2S/c1-23(2)21(33)31(15-4-3-14(13-29)18(11-15)24(26,27)28)22(35)32(23)16-5-6-20(19(25)12-16)34-17-7-9-30-10-8-17/h3-6,11-12,17,30H,7-10H2,1-2H3.

What are the key properties of 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 506.53 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-fluoro-4-piperidin-4-yloxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 74220652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).