4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C24H22F4N4O2S — CID 74221282

About 4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 74221282) has the molecular formula C24H22F4N4O2S and a molecular weight of 506.53 g/mol. Its IUPAC name is 4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 74221282
• Molecular Formula: C24H22F4N4O2S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: 4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CN1CC[C@H](Oc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)C1
• InChI: InChI=1S/C24H22F4N4O2S/c1-23(2)21(33)31(15-5-4-14(12-29)18(10-15)24(26,27)28)22(35)32(23)16-6-7-20(19(25)11-16)34-17-8-9-30(3)13-17/h4-7,10-11,17H,8-9,13H2,1-3H3/t17-/m0/s1
• InChIKey: VXCLHMVIAJMKFU-KRWDZBQOSA-N
• XLogP: 4.72
• TPSA: 59.81 Ų
• 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	4.72
H-Bond Donors ≤ 5	0
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-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 74221282) is 4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CN1CC[C@H](Oc2ccc(N3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2F)C1.

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

The InChIKey is VXCLHMVIAJMKFU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F4N4O2S/c1-23(2)21(33)31(15-5-4-14(12-29)18(10-15)24(26,27)28)22(35)32(23)16-6-7-20(19(25)11-16)34-17-8-9-30(3)13-17/h4-7,10-11,17H,8-9,13H2,1-3H3/t17-/m0/s1.

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

4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 506.53 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 74221282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).