2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine

C31H20F10N2O2 — CID 129036463

About 2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine

2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine (PubChem CID 129036463) has the molecular formula C31H20F10N2O2 and a molecular weight of 642.49 g/mol. Its IUPAC name is 2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
• PubChem CID: 129036463
• Molecular Formula: C31H20F10N2O2
• Molecular Weight: 642.49 g/mol
• Exact Mass: 642.14
• IUPAC Name: 2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C31H20F10N2O2/c1-2-3-4-5-18-15-42-29(43-16-18)19-7-9-22(25(34)12-19)30(37,38)44-20-13-23(32)21(24(33)14-20)8-6-17-10-26(35)28(27(36)11-17)45-31(39,40)41/h7,9-16H,2-5H2,1H3
• InChIKey: FTBWIKGKZGKIOJ-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.49
LogP ≤ 5	9.00
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-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine?

The IUPAC name of 2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine (CID 129036463) is 2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine.

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

The canonical SMILES for 2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.

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

The InChIKey is FTBWIKGKZGKIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F10N2O2/c1-2-3-4-5-18-15-42-29(43-16-18)19-7-9-22(25(34)12-19)30(37,38)44-20-13-23(32)21(24(33)14-20)8-6-17-10-26(35)28(27(36)11-17)45-31(39,40)41/h7,9-16H,2-5H2,1H3.

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

2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine has a molecular weight of 642.49 g/mol, XLogP of 9.00, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 129036463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).