1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid

C27H26F4N4O5S — CID 171725587

About 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid

1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid (PubChem CID 171725587) has the molecular formula C27H26F4N4O5S and a molecular weight of 594.59 g/mol. Its IUPAC name is 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid
• PubChem CID: 171725587
• Molecular Formula: C27H26F4N4O5S
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.16
• IUPAC Name: 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCNC2(C(=O)O)CC2)c(F)c1
• InChI: InChI=1S/C27H26F4N4O5S/c1-25(2)22(36)34(17-4-3-16(15-32)19(13-17)27(29,30)31)24(41)35(25)18-5-6-21(20(28)14-18)40-12-11-39-10-9-33-26(7-8-26)23(37)38/h3-6,13-14,33H,7-12H2,1-2H3,(H,37,38)
• InChIKey: LEAUOWRAYJELQV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 115.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid (CID 171725587) is 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCOCCNC2(C(=O)O)CC2)c(F)c1.

What is the InChIKey of 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid?

The InChIKey is LEAUOWRAYJELQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O5S/c1-25(2)22(36)34(17-4-3-16(15-32)19(13-17)27(29,30)31)24(41)35(25)18-5-6-21(20(28)14-18)40-12-11-39-10-9-33-26(7-8-26)23(37)38/h3-6,13-14,33H,7-12H2,1-2H3,(H,37,38).

What are the key properties of 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid?

1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid has a molecular weight of 594.59 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenoxy]ethoxy]ethylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 171725587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).