2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C26H27F4N3O4S2 — CID 89454908

About 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 89454908) has the molecular formula C26H27F4N3O4S2 and a molecular weight of 585.65 g/mol. Its IUPAC name is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• PubChem CID: 89454908
• Molecular Formula: C26H27F4N3O4S2
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.14
• IUPAC Name: 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
• SMILES: CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCOc1ccccc1)c1ccc(C(N)S(C)(=O)=O)c(F)c1
• InChI: InChI=1S/C26H27F4N3O4S2/c1-16(17-8-10-20(21(27)14-17)23(31)39(2,35)36)24(34)32-15-18-9-11-22(26(28,29)30)33-25(18)38-13-12-37-19-6-4-3-5-7-19/h3-11,14,16,23H,12-13,15,31H2,1-2H3,(H,32,34)
• InChIKey: BJTZMVVFTMJJGP-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The IUPAC name of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 89454908) is 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

What is the SMILES notation for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The canonical SMILES for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)nc1SCCOc1ccccc1)c1ccc(C(N)S(C)(=O)=O)c(F)c1.

What is the InChIKey of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

The InChIKey is BJTZMVVFTMJJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O4S2/c1-16(17-8-10-20(21(27)14-17)23(31)39(2,35)36)24(34)32-15-18-9-11-22(26(28,29)30)33-25(18)38-13-12-37-19-6-4-3-5-7-19/h3-11,14,16,23H,12-13,15,31H2,1-2H3,(H,32,34).

What are the key properties of 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?

2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 585.65 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[amino(methylsulfonyl)methyl]-3-fluorophenyl]-N-[[2-(2-phenoxyethylsulfanyl)-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 89454908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).