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

C31H13F10NO — CID 138459056

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

2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine (PubChem CID 138459056) has the molecular formula C31H13F10NO and a molecular weight of 605.43 g/mol. Its IUPAC name is 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine.

Molecular Properties

• Compound Name: 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
• PubChem CID: 138459056
• Molecular Formula: C31H13F10NO
• Molecular Weight: 605.43 g/mol
• Exact Mass: 605.08
• IUPAC Name: 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
• SMILES: Fc1cc(-c2ccccn2)ccc1-c1cc(F)c(C(F)(F)Oc2ccc3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1
• InChI: InChI=1S/C31H13F10NO/c32-23-12-16(27-3-1-2-10-42-27)4-6-20(23)18-14-25(34)28(26(35)15-18)31(40,41)43-19-5-7-21-17(11-19)13-24(33)22(29(21)36)8-9-30(37,38)39/h1-7,10-15H
• InChIKey: JPUHFVZJGYFAGK-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.43
LogP ≤ 5	9.31
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-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine?

The IUPAC name of 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine (CID 138459056) is 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine.

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

The canonical SMILES for 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine is Fc1cc(-c2ccccn2)ccc1-c1cc(F)c(C(F)(F)Oc2ccc3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1.

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

The InChIKey is JPUHFVZJGYFAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H13F10NO/c32-23-12-16(27-3-1-2-10-42-27)4-6-20(23)18-14-25(34)28(26(35)15-18)31(40,41)43-19-5-7-21-17(11-19)13-24(33)22(29(21)36)8-9-30(37,38)39/h1-7,10-15H.

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

2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine has a molecular weight of 605.43 g/mol, XLogP of 9.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]oxy-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine is sourced from PubChem (CID 138459056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).