5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine

C29H26F6N2O2 — CID 139874599

About 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine

5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine (PubChem CID 139874599) has the molecular formula C29H26F6N2O2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine.

Molecular Properties

• Compound Name: 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine
• PubChem CID: 139874599
• Molecular Formula: C29H26F6N2O2
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.19
• IUPAC Name: 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine
• SMILES: CCCCOc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C29H26F6N2O2/c1-2-3-12-38-22-16-36-26(37-17-22)11-6-18-5-10-23-21(13-18)9-8-20(27(23)32)7-4-19-14-24(30)28(25(31)15-19)39-29(33,34)35/h5,8-10,13-17H,2-4,6-7,11-12H2,1H3
• InChIKey: MKBIEVDWUOCEKL-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	7.70
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-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine?

The IUPAC name of 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine (CID 139874599) is 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine.

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

The canonical SMILES for 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine is CCCCOc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is MKBIEVDWUOCEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N2O2/c1-2-3-12-38-22-16-36-26(37-17-22)11-6-18-5-10-23-21(13-18)9-8-20(27(23)32)7-4-19-14-24(30)28(25(31)15-19)39-29(33,34)35/h5,8-10,13-17H,2-4,6-7,11-12H2,1H3.

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

5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine has a molecular weight of 548.53 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butoxy-2-[2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]pyrimidine is sourced from PubChem (CID 139874599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).