2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine

C31H28F5NO — CID 139874928

About 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine (PubChem CID 139874928) has the molecular formula C31H28F5NO and a molecular weight of 525.56 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine.

Molecular Properties

• Compound Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine
• PubChem CID: 139874928
• Molecular Formula: C31H28F5NO
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine
• SMILES: C/C=C/CCc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C31H28F5NO/c1-2-3-4-5-23-8-15-26(37-20-23)14-7-21-9-16-27-25(18-21)13-12-24(30(27)33)11-6-22-10-17-29(28(32)19-22)38-31(34,35)36/h2-3,8-10,12-13,15-20H,4-7,11,14H2,1H3/b3-2+
• InChIKey: IMXDTKPHSZTGOZ-NSCUHMNNSA-N
• XLogP: 8.49
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine?

The IUPAC name of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine (CID 139874928) is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine.

What is the SMILES notation for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine?

The canonical SMILES for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine is C/C=C/CCc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine?

The InChIKey is IMXDTKPHSZTGOZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H28F5NO/c1-2-3-4-5-23-8-15-26(37-20-23)14-7-21-9-16-27-25(18-21)13-12-24(30(27)33)11-6-22-10-17-29(28(32)19-22)38-31(34,35)36/h2-3,8-10,12-13,15-20H,4-7,11,14H2,1H3/b3-2+.

What are the key properties of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine?

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine has a molecular weight of 525.56 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-[(E)-pent-3-enyl]pyridine is sourced from PubChem (CID 139874928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).