2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine

C29H25F6NO — CID 139871614

About 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine (PubChem CID 139871614) has the molecular formula C29H25F6NO and a molecular weight of 517.51 g/mol. Its IUPAC name is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
• PubChem CID: 139871614
• Molecular Formula: C29H25F6NO
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine
• SMILES: CCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C29H25F6NO/c1-2-3-19-6-12-23(36-17-19)11-5-18-7-13-24-22(14-18)10-9-21(27(24)32)8-4-20-15-25(30)28(26(31)16-20)37-29(33,34)35/h6-7,9-10,12-17H,2-5,8,11H2,1H3
• InChIKey: BKTBXEGKBRWYIZ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine (CID 139871614) is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine.

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

The canonical SMILES for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine is CCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is BKTBXEGKBRWYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F6NO/c1-2-3-19-6-12-23(36-17-19)11-5-18-7-13-24-22(14-18)10-9-21(27(24)32)8-4-20-15-25(30)28(26(31)16-20)37-29(33,34)35/h6-7,9-10,12-17H,2-5,8,11H2,1H3.

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

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine has a molecular weight of 517.51 g/mol, XLogP of 8.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-propylpyridine is sourced from PubChem (CID 139871614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).