2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine

C31H30F5NO2 — CID 139875487

About 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine (PubChem CID 139875487) has the molecular formula C31H30F5NO2 and a molecular weight of 543.58 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine.

Molecular Properties

• Compound Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine
• PubChem CID: 139875487
• Molecular Formula: C31H30F5NO2
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.22
• IUPAC Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine
• SMILES: COCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C31H30F5NO2/c1-38-16-2-3-23-6-13-26(37-19-23)12-5-21-7-14-27-25(17-21)11-10-24(30(27)33)9-4-22-8-15-29(28(32)18-22)39-20-31(34,35)36/h6-8,10-11,13-15,17-19H,2-5,9,12,16,20H2,1H3
• InChIKey: YKDTWZVAPUOWQO-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	7.60
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-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine?

The IUPAC name of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine (CID 139875487) is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine.

What is the SMILES notation for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine?

The canonical SMILES for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine is COCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine?

The InChIKey is YKDTWZVAPUOWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F5NO2/c1-38-16-2-3-23-6-13-26(37-19-23)12-5-21-7-14-27-25(17-21)11-10-24(30(27)33)9-4-22-8-15-29(28(32)18-22)39-20-31(34,35)36/h6-8,10-11,13-15,17-19H,2-5,9,12,16,20H2,1H3.

What are the key properties of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine?

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine has a molecular weight of 543.58 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-(3-methoxypropyl)pyridine is sourced from PubChem (CID 139875487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).