4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C25H33F3N4O2S — CID 11420851

About 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 11420851) has the molecular formula C25H33F3N4O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 11420851
• Molecular Formula: C25H33F3N4O2S
• Molecular Weight: 510.63 g/mol
• Exact Mass: 510.23
• IUPAC Name: 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COC[C@@H]1CCCN1CCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C25H33F3N4O2S/c1-24(2)22(33)32(19-11-10-18(16-29)21(15-19)25(26,27)28)23(35)31(24)14-7-5-4-6-12-30-13-8-9-20(30)17-34-3/h10-11,15,20H,4-9,12-14,17H2,1-3H3/t20-/m0/s1
• InChIKey: XZQZWMOGKPBEDA-FQEVSTJZSA-N
• XLogP: 4.96
• TPSA: 59.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 11420851) is 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COC[C@@H]1CCCN1CCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is XZQZWMOGKPBEDA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33F3N4O2S/c1-24(2)22(33)32(19-11-10-18(16-29)21(15-19)25(26,27)28)23(35)31(24)14-7-5-4-6-12-30-13-8-9-20(30)17-34-3/h10-11,15,20H,4-9,12-14,17H2,1-3H3/t20-/m0/s1.

What are the key properties of 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 510.63 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11420851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).