2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine

C36H26F8N2O — CID 76772408

About 2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine

2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine (PubChem CID 76772408) has the molecular formula C36H26F8N2O and a molecular weight of 654.60 g/mol. Its IUPAC name is 2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
• PubChem CID: 76772408
• Molecular Formula: C36H26F8N2O
• Molecular Weight: 654.60 g/mol
• Exact Mass: 654.19
• IUPAC Name: 2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C=CF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C36H26F8N2O/c1-2-3-4-5-21-19-45-35(46-20-21)23-7-11-29(34(42)15-23)36(43,44)47-25-8-10-26(33(41)18-25)22-6-9-27(30(38)14-22)24-16-31(39)28(12-13-37)32(40)17-24/h6-20H,2-5H2,1H3
• InChIKey: QVDWGIKXTPKWNW-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.60
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine?

The IUPAC name of 2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine (CID 76772408) is 2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine.

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

The canonical SMILES for 2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(C=CF)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.

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

The InChIKey is QVDWGIKXTPKWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26F8N2O/c1-2-3-4-5-21-19-45-35(46-20-21)23-7-11-29(34(42)15-23)36(43,44)47-25-8-10-26(33(41)18-25)22-6-9-27(30(38)14-22)24-16-31(39)28(12-13-37)32(40)17-24/h6-20H,2-5H2,1H3.

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

2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine has a molecular weight of 654.60 g/mol, XLogP of 10.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[3,5-difluoro-4-(2-fluoroethenyl)phenyl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 76772408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).