2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine

C31H30F6N2O2 — CID 139874910

About 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine

2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine (PubChem CID 139874910) has the molecular formula C31H30F6N2O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine.

Molecular Properties

• Compound Name: 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine
• PubChem CID: 139874910
• Molecular Formula: C31H30F6N2O2
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.22
• IUPAC Name: 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine
• SMILES: CCCCCOc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C31H30F6N2O2/c1-2-3-4-13-40-24-17-38-28(39-18-24)12-7-20-6-11-25-23(14-20)10-9-22(29(25)34)8-5-21-15-26(32)30(27(33)16-21)41-19-31(35,36)37/h6,9-11,14-18H,2-5,7-8,12-13,19H2,1H3
• InChIKey: YLDRBIHLJKRQRZ-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	8.13
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 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine?

The IUPAC name of 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine (CID 139874910) is 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine.

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

The canonical SMILES for 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine is CCCCCOc1cnc(CCc2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is YLDRBIHLJKRQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N2O2/c1-2-3-4-13-40-24-17-38-28(39-18-24)12-7-20-6-11-25-23(14-20)10-9-22(29(25)34)8-5-21-15-26(32)30(27(33)16-21)41-19-31(35,36)37/h6,9-11,14-18H,2-5,7-8,12-13,19H2,1H3.

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

2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine has a molecular weight of 576.58 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyrimidine is sourced from PubChem (CID 139874910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).