2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine

C31H32F4N2O — CID 139875076

About 2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine

2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine (PubChem CID 139875076) has the molecular formula C31H32F4N2O and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
• PubChem CID: 139875076
• Molecular Formula: C31H32F4N2O
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.25
• IUPAC Name: 2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)nc1
• InChI: InChI=1S/C31H32F4N2O/c1-2-3-4-5-24-19-36-29(37-20-24)17-10-23-9-16-28-26(18-23)13-12-25(30(28)32)11-6-22-7-14-27(15-8-22)38-21-31(33,34)35/h7-9,12-16,18-20H,2-6,10-11,17,21H2,1H3
• InChIKey: QAWTUILFIKSQKT-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine?

The IUPAC name of 2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine (CID 139875076) is 2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine.

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

The canonical SMILES for 2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine is CCCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OCC(F)(F)F)cc4)ccc3c2)nc1.

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

The InChIKey is QAWTUILFIKSQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N2O/c1-2-3-4-5-24-19-36-29(37-20-24)17-10-23-9-16-28-26(18-23)13-12-25(30(28)32)11-6-22-7-14-27(15-8-22)38-21-31(33,34)35/h7-9,12-16,18-20H,2-6,10-11,17,21H2,1H3.

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

2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine has a molecular weight of 524.60 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-fluoro-6-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine is sourced from PubChem (CID 139875076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).