2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine

C30H27F6NO2 — CID 139873297

About 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine

2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine (PubChem CID 139873297) has the molecular formula C30H27F6NO2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine
• PubChem CID: 139873297
• Molecular Formula: C30H27F6NO2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine
• SMILES: COCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C30H27F6NO2/c1-38-13-12-20-4-10-24(37-17-20)9-3-19-5-11-25-23(14-19)8-7-22(28(25)33)6-2-21-15-26(31)29(27(32)16-21)39-18-30(34,35)36/h4-5,7-8,10-11,14-17H,2-3,6,9,12-13,18H2,1H3
• InChIKey: SJLORNGMYCULJY-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine?

The IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine (CID 139873297) is 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine.

What is the SMILES notation for 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine?

The canonical SMILES for 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine is COCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine?

The InChIKey is SJLORNGMYCULJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6NO2/c1-38-13-12-20-4-10-24(37-17-20)9-3-19-5-11-25-23(14-19)8-7-22(28(25)33)6-2-21-15-26(31)29(27(32)16-21)39-18-30(34,35)36/h4-5,7-8,10-11,14-17H,2-3,6,9,12-13,18H2,1H3.

What are the key properties of 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine?

2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine has a molecular weight of 547.54 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(2-methoxyethyl)pyridine is sourced from PubChem (CID 139873297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).