N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide

C28H28F5N3O3S2 — CID 25103017

About N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide

N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 25103017) has the molecular formula C28H28F5N3O3S2 and a molecular weight of 613.67 g/mol. Its IUPAC name is N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 25103017
• Molecular Formula: C28H28F5N3O3S2
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.15
• IUPAC Name: N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide
• SMILES: CS(=O)(=O)N(F)c1cccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)c2ccc(F)cc2)c1
• InChI: InChI=1S/C28H28F5N3O3S2/c1-41(38,39)36(33)22-7-5-6-19(16-22)25(18-10-13-21(29)14-11-18)26(37)34-17-20-12-15-24(28(30,31)32)35-27(20)40-23-8-3-2-4-9-23/h5-7,10-16,23,25H,2-4,8-9,17H2,1H3,(H,34,37)
• InChIKey: ATDXJYNVKHRPSP-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide (CID 25103017) is N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide is CS(=O)(=O)N(F)c1cccc(C(C(=O)NCc2ccc(C(F)(F)F)nc2SC2CCCCC2)c2ccc(F)cc2)c1.

What is the InChIKey of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is ATDXJYNVKHRPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F5N3O3S2/c1-41(38,39)36(33)22-7-5-6-19(16-22)25(18-10-13-21(29)14-11-18)26(37)34-17-20-12-15-24(28(30,31)32)35-27(20)40-23-8-3-2-4-9-23/h5-7,10-16,23,25H,2-4,8-9,17H2,1H3,(H,34,37).

What are the key properties of N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide?

N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 613.67 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-cyclohexylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[3-[fluoro(methylsulfonyl)amino]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 25103017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).