4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide

C34H40F3N5O7S — CID 118049211

About 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide (PubChem CID 118049211) has the molecular formula C34H40F3N5O7S and a molecular weight of 719.78 g/mol. Its IUPAC name is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide
• PubChem CID: 118049211
• Molecular Formula: C34H40F3N5O7S
• Molecular Weight: 719.78 g/mol
• Exact Mass: 719.26
• IUPAC Name: 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NCCOCCOCCOc1cccc(C(=O)N2CCOCC2)c1
• InChI: InChI=1S/C34H40F3N5O7S/c1-33(2)31(45)42(26-9-8-25(23-38)28(22-26)34(35,36)37)32(50)41(33)11-4-7-29(43)39-10-14-46-17-18-48-19-20-49-27-6-3-5-24(21-27)30(44)40-12-15-47-16-13-40/h3,5-6,8-9,21-22H,4,7,10-20H2,1-2H3,(H,39,43)
• InChIKey: FALXEQWDQBEUTM-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 133.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.78
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide?

The IUPAC name of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide (CID 118049211) is 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide.

What is the SMILES notation for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide?

The canonical SMILES for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NCCOCCOCCOc1cccc(C(=O)N2CCOCC2)c1.

What is the InChIKey of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide?

The InChIKey is FALXEQWDQBEUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N5O7S/c1-33(2)31(45)42(26-9-8-25(23-38)28(22-26)34(35,36)37)32(50)41(33)11-4-7-29(43)39-10-14-46-17-18-48-19-20-49-27-6-3-5-24(21-27)30(44)40-12-15-47-16-13-40/h3,5-6,8-9,21-22H,4,7,10-20H2,1-2H3,(H,39,43).

What are the key properties of 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide?

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide has a molecular weight of 719.78 g/mol, XLogP of 3.77, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-[2-[2-[2-[3-(morpholine-4-carbonyl)phenoxy]ethoxy]ethoxy]ethyl]butanamide is sourced from PubChem (CID 118049211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).