2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine

C32H11F11N2O — CID 138458270

About 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine

2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine (PubChem CID 138458270) has the molecular formula C32H11F11N2O and a molecular weight of 648.43 g/mol. Its IUPAC name is 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine
• PubChem CID: 138458270
• Molecular Formula: C32H11F11N2O
• Molecular Weight: 648.43 g/mol
• Exact Mass: 648.07
• IUPAC Name: 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine
• SMILES: Fc1cc(OC(F)(F)c2c(F)cc(C#Cc3ncccn3)cc2F)ccc1-c1cc(F)c2c(F)c(C#CC(F)(F)F)c(F)cc2c1
• InChI: InChI=1S/C32H11F11N2O/c33-22-14-18-12-17(13-24(35)28(18)30(38)21(22)6-7-31(39,40)41)20-4-3-19(15-23(20)34)46-32(42,43)29-25(36)10-16(11-26(29)37)2-5-27-44-8-1-9-45-27/h1,3-4,8-15H
• InChIKey: WTXLIXXLYQYISR-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.43
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine?

The IUPAC name of 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine (CID 138458270) is 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine.

What is the SMILES notation for 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine?

The canonical SMILES for 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine is Fc1cc(OC(F)(F)c2c(F)cc(C#Cc3ncccn3)cc2F)ccc1-c1cc(F)c2c(F)c(C#CC(F)(F)F)c(F)cc2c1.

What is the InChIKey of 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine?

The InChIKey is WTXLIXXLYQYISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H11F11N2O/c33-22-14-18-12-17(13-24(35)28(18)30(38)21(22)6-7-31(39,40)41)20-4-3-19(15-23(20)34)46-32(42,43)29-25(36)10-16(11-26(29)37)2-5-27-44-8-1-9-45-27/h1,3-4,8-15H.

What are the key properties of 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine?

2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine has a molecular weight of 648.43 g/mol, XLogP of 8.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[difluoro-[3-fluoro-4-[4,5,7-trifluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]phenoxy]methyl]-3,5-difluorophenyl]ethynyl]pyrimidine is sourced from PubChem (CID 138458270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).