5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine

C29H26F4N2O — CID 139872944

About 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine

5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine (PubChem CID 139872944) has the molecular formula C29H26F4N2O and a molecular weight of 494.53 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
• PubChem CID: 139872944
• Molecular Formula: C29H26F4N2O
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.20
• IUPAC Name: 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
• SMILES: C=CCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)nc1
• InChI: InChI=1S/C29H26F4N2O/c1-2-3-4-22-18-34-27(35-19-22)16-9-21-8-15-26-24(17-21)12-11-23(28(26)30)10-5-20-6-13-25(14-7-20)36-29(31,32)33/h2,6-8,11-15,17-19H,1,3-5,9-10,16H2
• InChIKey: VQXRXIZOCQEKCW-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine (CID 139872944) is 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine.

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

The canonical SMILES for 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine is C=CCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)cc4)ccc3c2)nc1.

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

The InChIKey is VQXRXIZOCQEKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O/c1-2-3-4-22-18-34-27(35-19-22)16-9-21-8-15-26-24(17-21)12-11-23(28(26)30)10-5-20-6-13-25(14-7-20)36-29(31,32)33/h2,6-8,11-15,17-19H,1,3-5,9-10,16H2.

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

5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine has a molecular weight of 494.53 g/mol, XLogP of 7.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine is sourced from PubChem (CID 139872944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).