2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine

C33H19F11N2O2 — CID 129036968

About 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine

2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine (PubChem CID 129036968) has the molecular formula C33H19F11N2O2 and a molecular weight of 684.50 g/mol. Its IUPAC name is 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine
• PubChem CID: 129036968
• Molecular Formula: C33H19F11N2O2
• Molecular Weight: 684.50 g/mol
• Exact Mass: 684.13
• IUPAC Name: 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(C#Cc2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C33H19F11N2O2/c1-2-3-4-5-20-16-45-29(46-17-20)9-7-19-10-23(34)22(24(35)11-19)8-6-18-12-25(36)30(26(37)13-18)32(40,41)47-21-14-27(38)31(28(39)15-21)48-33(42,43)44/h10-17H,2-5H2,1H3
• InChIKey: MLSPRDCIKHKIPU-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.50
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine?

The IUPAC name of 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine (CID 129036968) is 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine.

What is the SMILES notation for 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine?

The canonical SMILES for 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine is CCCCCc1cnc(C#Cc2cc(F)c(C#Cc3cc(F)c(C(F)(F)Oc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine?

The InChIKey is MLSPRDCIKHKIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F11N2O2/c1-2-3-4-5-20-16-45-29(46-17-20)9-7-19-10-23(34)22(24(35)11-19)8-6-18-12-25(36)30(26(37)13-18)32(40,41)47-21-14-27(38)31(28(39)15-21)48-33(42,43)44/h10-17H,2-5H2,1H3.

What are the key properties of 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine?

2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine has a molecular weight of 684.50 g/mol, XLogP of 8.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-5-pentylpyrimidine is sourced from PubChem (CID 129036968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).