4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H39F3N4O2S — CID 11330327

About 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 11330327) has the molecular formula C28H39F3N4O2S and a molecular weight of 552.71 g/mol. Its IUPAC name is 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 11330327
• Molecular Formula: C28H39F3N4O2S
• Molecular Weight: 552.71 g/mol
• Exact Mass: 552.27
• IUPAC Name: 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COC[C@H]1CCCN1CCCCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
• InChI: InChI=1S/C28H39F3N4O2S/c1-27(2)25(36)35(22-14-13-21(19-32)24(18-22)28(29,30)31)26(38)34(27)17-10-8-6-4-5-7-9-15-33-16-11-12-23(33)20-37-3/h13-14,18,23H,4-12,15-17,20H2,1-3H3/t23-/m1/s1
• InChIKey: MWZNBQCNYAKZFG-HSZRJFAPSA-N
• XLogP: 6.13
• TPSA: 59.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.71
LogP ≤ 5	6.13
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-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 11330327) is 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COC[C@H]1CCCN1CCCCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is MWZNBQCNYAKZFG-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H39F3N4O2S/c1-27(2)25(36)35(22-14-13-21(19-32)24(18-22)28(29,30)31)26(38)34(27)17-10-8-6-4-5-7-9-15-33-16-11-12-23(33)20-37-3/h13-14,18,23H,4-12,15-17,20H2,1-3H3/t23-/m1/s1.

What are the key properties of 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 552.71 g/mol, XLogP of 6.13, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[9-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]nonyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11330327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).