(2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide

C24H30F3N5O2S — CID 11398102

About (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide

(2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide (PubChem CID 11398102) has the molecular formula C24H30F3N5O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide
• PubChem CID: 11398102
• Molecular Formula: C24H30F3N5O2S
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.21
• IUPAC Name: (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCN1CCC[C@@H]1C(N)=O
• InChI: InChI=1S/C24H30F3N5O2S/c1-23(2)21(34)32(17-10-9-16(15-28)18(14-17)24(25,26)27)22(35)31(23)13-6-4-3-5-11-30-12-7-8-19(30)20(29)33/h9-10,14,19H,3-8,11-13H2,1-2H3,(H2,29,33)/t19-/m1/s1
• InChIKey: PWZISQFNADEVGX-LJQANCHMSA-N
• XLogP: 3.80
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
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 (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide (CID 11398102) is (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCCN1CCC[C@@H]1C(N)=O.

What is the InChIKey of (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide?

The InChIKey is PWZISQFNADEVGX-LJQANCHMSA-N. The full InChI is InChI=1S/C24H30F3N5O2S/c1-23(2)21(34)32(17-10-9-16(15-28)18(14-17)24(25,26)27)22(35)31(23)13-6-4-3-5-11-30-12-7-8-19(30)20(29)33/h9-10,14,19H,3-8,11-13H2,1-2H3,(H2,29,33)/t19-/m1/s1.

What are the key properties of (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide?

(2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide has a molecular weight of 509.60 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11398102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).