5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine

C36H20F10N2O2 — CID 145389388

About 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine

5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine (PubChem CID 145389388) has the molecular formula C36H20F10N2O2 and a molecular weight of 702.55 g/mol. Its IUPAC name is 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine
• PubChem CID: 145389388
• Molecular Formula: C36H20F10N2O2
• Molecular Weight: 702.55 g/mol
• Exact Mass: 702.14
• IUPAC Name: 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine
• SMILES: CCCCOc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C36H20F10N2O2/c1-2-3-12-49-25-18-47-34(48-19-25)22-7-6-21(28(37)16-22)5-4-20-13-30(39)32(31(40)14-20)36(45,46)50-24-8-9-26-23(15-24)17-29(38)27(33(26)41)10-11-35(42,43)44/h6-9,13-19H,2-3,12H2,1H3
• InChIKey: PFGNCXLNUDUQFL-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.55
LogP ≤ 5	9.61
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 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine?

The IUPAC name of 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine (CID 145389388) is 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine.

What is the SMILES notation for 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine?

The canonical SMILES for 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine is CCCCOc1cnc(-c2ccc(C#Cc3cc(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine?

The InChIKey is PFGNCXLNUDUQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20F10N2O2/c1-2-3-12-49-25-18-47-34(48-19-25)22-7-6-21(28(37)16-22)5-4-20-13-30(39)32(31(40)14-20)36(45,46)50-24-8-9-26-23(15-24)17-29(38)27(33(26)41)10-11-35(42,43)44/h6-9,13-19H,2-3,12H2,1H3.

What are the key properties of 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine?

5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine has a molecular weight of 702.55 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[4-[2-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]pyrimidine is sourced from PubChem (CID 145389388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).