2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine

C28H15F9N2 — CID 59247301

About 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine

2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine (PubChem CID 59247301) has the molecular formula C28H15F9N2 and a molecular weight of 550.42 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine
• PubChem CID: 59247301
• Molecular Formula: C28H15F9N2
• Molecular Weight: 550.42 g/mol
• Exact Mass: 550.11
• IUPAC Name: 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine
• SMILES: CCCc1cnc(-c2cc(F)c(-c3cc(F)c(-c4cc(F)c(C#CC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C28H15F9N2/c1-2-3-14-12-38-27(39-13-14)17-10-23(33)26(24(34)11-17)16-8-21(31)25(22(32)9-16)15-6-19(29)18(20(30)7-15)4-5-28(35,36)37/h6-13H,2-3H2,1H3
• InChIKey: TZMDANXJSBAFCJ-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.42
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine?

The IUPAC name of 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine (CID 59247301) is 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine.

What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine?

The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine is CCCc1cnc(-c2cc(F)c(-c3cc(F)c(-c4cc(F)c(C#CC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine?

The InChIKey is TZMDANXJSBAFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15F9N2/c1-2-3-14-12-38-27(39-13-14)17-10-23(33)26(24(34)11-17)16-8-21(31)25(22(32)9-16)15-6-19(29)18(20(30)7-15)4-5-28(35,36)37/h6-13H,2-3H2,1H3.

What are the key properties of 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine?

2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine has a molecular weight of 550.42 g/mol, XLogP of 8.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-5-propylpyrimidine is sourced from PubChem (CID 59247301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).