2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine

C31H31F5N2 — CID 139874758

About 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine (PubChem CID 139874758) has the molecular formula C31H31F5N2 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine.

Molecular Properties

• Compound Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine
• PubChem CID: 139874758
• Molecular Formula: C31H31F5N2
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine
• SMILES: CCCCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C31H31F5N2/c1-2-3-4-5-6-23-19-37-29(38-20-23)16-10-21-8-14-26-25(17-21)13-12-24(30(26)33)11-7-22-9-15-27(28(32)18-22)31(34,35)36/h8-9,12-15,17-20H,2-7,10-11,16H2,1H3
• InChIKey: KELABSBIRWYBQE-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine?

The IUPAC name of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine (CID 139874758) is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine.

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

The canonical SMILES for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine is CCCCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(C(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is KELABSBIRWYBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N2/c1-2-3-4-5-6-23-19-37-29(38-20-23)16-10-21-8-14-26-25(17-21)13-12-24(30(26)33)11-7-22-9-15-27(28(32)18-22)31(34,35)36/h8-9,12-15,17-20H,2-7,10-11,16H2,1H3.

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

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine has a molecular weight of 526.59 g/mol, XLogP of 8.62, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-hexylpyrimidine is sourced from PubChem (CID 139874758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).