3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C21H21ClF3N3O5S — CID 68763675

About 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 68763675) has the molecular formula C21H21ClF3N3O5S and a molecular weight of 519.93 g/mol. Its IUPAC name is 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 68763675
• Molecular Formula: C21H21ClF3N3O5S
• Molecular Weight: 519.93 g/mol
• Exact Mass: 519.08
• IUPAC Name: 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(SCCO)c(Cl)c2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H20ClN3O3S.C2HF3O2/c1-19(2)17(25)23(14-3-4-16(15(20)11-14)27-10-9-24)18(26)22(19)12-13-5-7-21-8-6-13;3-2(4,5)1(6)7/h3-8,11,24H,9-10,12H2,1-2H3;(H,6,7)
• InChIKey: JFUCLQLNHSSDMI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.93
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 68763675) is 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CC1(C)C(=O)N(c2ccc(SCCO)c(Cl)c2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is JFUCLQLNHSSDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S.C2HF3O2/c1-19(2)17(25)23(14-3-4-16(15(20)11-14)27-10-9-24)18(26)22(19)12-13-5-7-21-8-6-13;3-2(4,5)1(6)7/h3-8,11,24H,9-10,12H2,1-2H3;(H,6,7).

What are the key properties of 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 519.93 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-4-(2-hydroxyethylsulfanyl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68763675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).