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

C27H23F5N2O2 — CID 139872639

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

5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine (PubChem CID 139872639) has the molecular formula C27H23F5N2O2 and a molecular weight of 502.48 g/mol. Its IUPAC name is 5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine.

Molecular Properties

• Compound Name: 5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
• PubChem CID: 139872639
• Molecular Formula: C27H23F5N2O2
• Molecular Weight: 502.48 g/mol
• Exact Mass: 502.17
• IUPAC Name: 5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
• SMILES: CCCCOc1cnc(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C27H23F5N2O2/c1-2-3-12-35-21-15-33-26(34-16-21)20-9-10-22-19(14-20)8-7-18(25(22)29)6-4-17-5-11-24(23(28)13-17)36-27(30,31)32/h5,7-11,13-16H,2-4,6,12H2,1H3
• InChIKey: PWCJMHSUUYXJRC-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.48
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine (CID 139872639) is 5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine.

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

The canonical SMILES for 5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine is CCCCOc1cnc(-c2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is PWCJMHSUUYXJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O2/c1-2-3-12-35-21-15-33-26(34-16-21)20-9-10-22-19(14-20)8-7-18(25(22)29)6-4-17-5-11-24(23(28)13-17)36-27(30,31)32/h5,7-11,13-16H,2-4,6,12H2,1H3.

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

5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine has a molecular weight of 502.48 g/mol, XLogP of 7.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine is sourced from PubChem (CID 139872639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).