2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid

C29H33F3N4O5S — CID 122423364

IUPAC2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(CCCCNCCOCCOCC(=O)O)cc1
InChIInChI=1S/C29H33F3N4O5S/c1-28(2)26(39)35(23-11-8-21(18-33)24(17-23)29(30,31)32)27(42)36(28)22-9-6-20(7-10-22)5-3-4-12-34-13-14-40-15-16-41-19-25(37)38/h6-11,17,34H,3-5,12-16,19H2,1-2H3,(H,37,38)
InChIKeyLDOAYJKVHNSXHF-UHFFFAOYSA-N
MW606.67 g/mol
LogP4.52
Rot. Bonds15

About 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid

2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid (PubChem CID 122423364) has the molecular formula C29H33F3N4O5S and a molecular weight of 606.67 g/mol. Its IUPAC name is 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid
PubChem CID122423364
Molecular FormulaC29H33F3N4O5S
Molecular Weight606.67 g/mol
Exact Mass606.21
IUPAC Name2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(CCCCNCCOCCOCC(=O)O)cc1
InChIInChI=1S/C29H33F3N4O5S/c1-28(2)26(39)35(23-11-8-21(18-33)24(17-23)29(30,31)32)27(42)36(28)22-9-6-20(7-10-22)5-3-4-12-34-13-14-40-15-16-41-19-25(37)38/h6-11,17,34H,3-5,12-16,19H2,1-2H3,(H,37,38)
InChIKeyLDOAYJKVHNSXHF-UHFFFAOYSA-N
XLogP4.52
TPSA115.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.67
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid (CID 122423364) is 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(CCCCNCCOCCOCC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid?
The InChIKey is LDOAYJKVHNSXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O5S/c1-28(2)26(39)35(23-11-8-21(18-33)24(17-23)29(30,31)32)27(42)36(28)22-9-6-20(7-10-22)5-3-4-12-34-13-14-40-15-16-41-19-25(37)38/h6-11,17,34H,3-5,12-16,19H2,1-2H3,(H,37,38).
What are the key properties of 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid?
2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid has a molecular weight of 606.67 g/mol, XLogP of 4.52, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]butylamino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 122423364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).