6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid

C26H26F4N4O4S — CID 156696092

About 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid

6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid (PubChem CID 156696092) has the molecular formula C26H26F4N4O4S and a molecular weight of 566.58 g/mol. Its IUPAC name is 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid
• PubChem CID: 156696092
• Molecular Formula: C26H26F4N4O4S
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.16
• IUPAC Name: 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(C(=O)NCCCCCC(=O)O)c(F)c1
• InChI: InChI=1S/C26H26F4N4O4S/c1-25(2)23(38)33(16-8-7-15(14-31)19(12-16)26(28,29)30)24(39)34(25)17-9-10-18(20(27)13-17)22(37)32-11-5-3-4-6-21(35)36/h7-10,12-13,24,39H,3-6,11H2,1-2H3,(H,32,37)(H,35,36)
• InChIKey: SLTLICHQLABYMU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 113.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid?

The IUPAC name of 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid (CID 156696092) is 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid?

The canonical SMILES for 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(S)N1c1ccc(C(=O)NCCCCCC(=O)O)c(F)c1.

What is the InChIKey of 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid?

The InChIKey is SLTLICHQLABYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O4S/c1-25(2)23(38)33(16-8-7-15(14-31)19(12-16)26(28,29)30)24(39)34(25)17-9-10-18(20(27)13-17)22(37)32-11-5-3-4-6-21(35)36/h7-10,12-13,24,39H,3-6,11H2,1-2H3,(H,32,37)(H,35,36).

What are the key properties of 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid?

6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid has a molecular weight of 566.58 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylimidazolidin-1-yl]-2-fluorobenzoyl]amino]hexanoic acid is sourced from PubChem (CID 156696092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).