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

C30H27F5N2O — CID 139875585

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

5-but-3-enyl-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine (PubChem CID 139875585) has the molecular formula C30H27F5N2O and a molecular weight of 526.55 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
• PubChem CID: 139875585
• Molecular Formula: C30H27F5N2O
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.20
• IUPAC Name: 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine
• SMILES: C=CCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C30H27F5N2O/c1-2-3-4-22-17-36-28(37-18-22)14-8-20-6-12-25-24(15-20)11-10-23(29(25)32)9-5-21-7-13-27(26(31)16-21)38-19-30(33,34)35/h2,6-7,10-13,15-18H,1,3-5,8-9,14,19H2
• InChIKey: HDZXXYWNHKFDHM-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	7.54
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-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine?

The IUPAC name of 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine (CID 139875585) is 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine.

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

The canonical SMILES for 5-but-3-enyl-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine is C=CCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is HDZXXYWNHKFDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N2O/c1-2-3-4-22-17-36-28(37-18-22)14-8-20-6-12-25-24(15-20)11-10-23(29(25)32)9-5-21-7-13-27(26(31)16-21)38-19-30(33,34)35/h2,6-7,10-13,15-18H,1,3-5,8-9,14,19H2.

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

5-but-3-enyl-2-[2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine has a molecular weight of 526.55 g/mol, XLogP of 7.54, 11 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-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]pyrimidine is sourced from PubChem (CID 139875585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).