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

C30H27F6NO2 — CID 139871445

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

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine (PubChem CID 139871445) 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-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine
• PubChem CID: 139871445
• Molecular Formula: C30H27F6NO2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine
• SMILES: COCCCc1ccc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C30H27F6NO2/c1-38-14-2-3-20-6-12-24(37-18-20)11-5-19-7-13-25-23(15-19)10-9-22(28(25)33)8-4-21-16-26(31)29(27(32)17-21)39-30(34,35)36/h6-7,9-10,12-13,15-18H,2-5,8,11,14H2,1H3
• InChIKey: YVGYBSLLXZOMAN-UHFFFAOYSA-N
• XLogP: 7.70
• 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	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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-(3-methoxypropyl)pyridine?

The IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine (CID 139871445) is 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine.

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

The canonical SMILES for 2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine is COCCCc1ccc(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-(3-methoxypropyl)pyridine?

The InChIKey is YVGYBSLLXZOMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F6NO2/c1-38-14-2-3-20-6-12-24(37-18-20)11-5-19-7-13-25-23(15-19)10-9-22(28(25)33)8-4-21-16-26(31)29(27(32)17-21)39-30(34,35)36/h6-7,9-10,12-13,15-18H,2-5,8,11,14H2,1H3.

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

2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine has a molecular weight of 547.54 g/mol, XLogP of 7.70, 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-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine is sourced from PubChem (CID 139871445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).