N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide

C24H28F6N2O4S — CID 142162782

About N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide

N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide (PubChem CID 142162782) has the molecular formula C24H28F6N2O4S and a molecular weight of 554.55 g/mol. Its IUPAC name is N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide
• PubChem CID: 142162782
• Molecular Formula: C24H28F6N2O4S
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.17
• IUPAC Name: N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide
• SMILES: [H]/N=C(/c1cc(CCC)c(C(C(=O)NS(O)(O)CC(F)(F)F)c2ccccc2)c(CCC)c1O)C(F)(F)F
• InChI: InChI=1S/C24H28F6N2O4S/c1-3-8-15-12-17(21(31)24(28,29)30)20(33)16(9-4-2)18(15)19(14-10-6-5-7-11-14)22(34)32-37(35,36)13-23(25,26)27/h5-7,10-12,19,31,33,35-36H,3-4,8-9,13H2,1-2H3,(H,32,34)/b31-21-
• InChIKey: XQCGQVCSWVCOMW-YQYKVWLJSA-N
• XLogP: 6.70
• TPSA: 113.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide?

The IUPAC name of N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide (CID 142162782) is N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide.

What is the SMILES notation for N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide?

The canonical SMILES for N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide is [H]/N=C(/c1cc(CCC)c(C(C(=O)NS(O)(O)CC(F)(F)F)c2ccccc2)c(CCC)c1O)C(F)(F)F.

What is the InChIKey of N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide?

The InChIKey is XQCGQVCSWVCOMW-YQYKVWLJSA-N. The full InChI is InChI=1S/C24H28F6N2O4S/c1-3-8-15-12-17(21(31)24(28,29)30)20(33)16(9-4-2)18(15)19(14-10-6-5-7-11-14)22(34)32-37(35,36)13-23(25,26)27/h5-7,10-12,19,31,33,35-36H,3-4,8-9,13H2,1-2H3,(H,32,34)/b31-21-.

What are the key properties of N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide?

N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide has a molecular weight of 554.55 g/mol, XLogP of 6.70, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[dihydroxy(2,2,2-trifluoroethyl)-λ4-sulfanyl]-2-[3-hydroxy-2,6-dipropyl-4-(2,2,2-trifluoroethanimidoyl)phenyl]-2-phenylacetamide is sourced from PubChem (CID 142162782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).