2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid

C27H28F4N4O4S — CID 162351067

About 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid

2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid (PubChem CID 162351067) has the molecular formula C27H28F4N4O4S and a molecular weight of 580.60 g/mol. Its IUPAC name is 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 162351067
• Molecular Formula: C27H28F4N4O4S
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.18
• IUPAC Name: 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(OCC2CCN(CC(=O)O)CC2)c(F)c1
• InChI: InChI=1S/C27H28F4N4O4S/c1-26(2)24(38)34(18-4-3-17(13-32)20(11-18)27(29,30)31)25(40)35(26)19-5-6-22(21(28)12-19)39-15-16-7-9-33(10-8-16)14-23(36)37/h3-6,11-12,16,25,40H,7-10,14-15H2,1-2H3,(H,36,37)
• InChIKey: JXRVEDBAVZNTJD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid (CID 162351067) is 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(OCC2CCN(CC(=O)O)CC2)c(F)c1.

What is the InChIKey of 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid?

The InChIKey is JXRVEDBAVZNTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O4S/c1-26(2)24(38)34(18-4-3-17(13-32)20(11-18)27(29,30)31)25(40)35(26)19-5-6-22(21(28)12-19)39-15-16-7-9-33(10-8-16)14-23(36)37/h3-6,11-12,16,25,40H,7-10,14-15H2,1-2H3,(H,36,37).

What are the key properties of 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid?

2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid has a molecular weight of 580.60 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorophenoxy]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 162351067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).