2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine

C36H28F8N2OS — CID 58383563

About 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine

2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine (PubChem CID 58383563) has the molecular formula C36H28F8N2OS and a molecular weight of 688.68 g/mol. Its IUPAC name is 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
• PubChem CID: 58383563
• Molecular Formula: C36H28F8N2OS
• Molecular Weight: 688.68 g/mol
• Exact Mass: 688.18
• IUPAC Name: 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(SCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C36H28F8N2OS/c1-3-5-6-7-20-18-45-35(46-19-20)21-8-10-25(27(37)12-21)22-13-29(39)33(30(40)14-22)36(43,44)47-24-9-11-26(28(38)17-24)23-15-31(41)34(48-4-2)32(42)16-23/h8-19H,3-7H2,1-2H3
• InChIKey: UXJNAKUQMJVRHS-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.68
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine?

The IUPAC name of 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine (CID 58383563) is 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine.

What is the SMILES notation for 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine?

The canonical SMILES for 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(SCC)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine?

The InChIKey is UXJNAKUQMJVRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F8N2OS/c1-3-5-6-7-20-18-45-35(46-19-20)21-8-10-25(27(37)12-21)22-13-29(39)33(30(40)14-22)36(43,44)47-24-9-11-26(28(38)17-24)23-15-31(41)34(48-4-2)32(42)16-23/h8-19H,3-7H2,1-2H3.

What are the key properties of 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine?

2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine has a molecular weight of 688.68 g/mol, XLogP of 11.29, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-(4-ethylsulfanyl-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58383563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).