5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine

C32H17F9N2O2 — CID 129037496

About 5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine

5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine (PubChem CID 129037496) has the molecular formula C32H17F9N2O2 and a molecular weight of 632.48 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine
• PubChem CID: 129037496
• Molecular Formula: C32H17F9N2O2
• Molecular Weight: 632.48 g/mol
• Exact Mass: 632.11
• IUPAC Name: 5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine
• SMILES: C=CCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1
• InChI: InChI=1S/C32H17F9N2O2/c1-2-3-4-21-17-42-29(43-18-21)12-8-19-5-9-22(10-6-19)31(37,38)44-23-15-25(33)24(26(34)16-23)11-7-20-13-27(35)30(28(36)14-20)45-32(39,40)41/h2,5-6,9-10,13-18H,1,3-4H2
• InChIKey: RZHMUUFJXQJXNI-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.48
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine?

The IUPAC name of 5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine (CID 129037496) is 5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine.

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

The canonical SMILES for 5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine is C=CCCc1cnc(C#Cc2ccc(C(F)(F)Oc3cc(F)c(C#Cc4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3)cc2)nc1.

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

The InChIKey is RZHMUUFJXQJXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17F9N2O2/c1-2-3-4-21-17-42-29(43-18-21)12-8-19-5-9-22(10-6-19)31(37,38)44-23-15-25(33)24(26(34)16-23)11-7-20-13-27(35)30(28(36)14-20)45-32(39,40)41/h2,5-6,9-10,13-18H,1,3-4H2.

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

5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine has a molecular weight of 632.48 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[2-[4-[[4-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]ethynyl]pyrimidine is sourced from PubChem (CID 129037496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).