5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine

C28H26F4N2O — CID 139872835

About 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine

5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine (PubChem CID 139872835) has the molecular formula C28H26F4N2O and a molecular weight of 482.52 g/mol. Its IUPAC name is 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
• PubChem CID: 139872835
• Molecular Formula: C28H26F4N2O
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.20
• IUPAC Name: 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine
• SMILES: CCCCOc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C28H26F4N2O/c1-2-3-12-35-22-16-33-26(34-17-22)11-6-18-5-10-23-21(13-18)9-8-20(27(23)31)7-4-19-14-24(29)28(32)25(30)15-19/h5,8-10,13-17H,2-4,6-7,11-12H2,1H3
• InChIKey: BYNXVRCNDIRXRU-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine?

The IUPAC name of 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine (CID 139872835) is 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine.

What is the SMILES notation for 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine?

The canonical SMILES for 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine is CCCCOc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(F)c(F)c4)ccc3c2)nc1.

What is the InChIKey of 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine?

The InChIKey is BYNXVRCNDIRXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N2O/c1-2-3-12-35-22-16-33-26(34-17-22)11-6-18-5-10-23-21(13-18)9-8-20(27(23)31)7-4-19-14-24(29)28(32)25(30)15-19/h5,8-10,13-17H,2-4,6-7,11-12H2,1H3.

What are the key properties of 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine?

5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine has a molecular weight of 482.52 g/mol, XLogP of 6.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]ethyl]pyrimidine is sourced from PubChem (CID 139872835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).