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

C30H29F5N2O — CID 139873979

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

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine (PubChem CID 139873979) has the molecular formula C30H29F5N2O and a molecular weight of 528.57 g/mol. Its IUPAC name is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
• PubChem CID: 139873979
• Molecular Formula: C30H29F5N2O
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C30H29F5N2O/c1-2-3-4-5-22-18-36-28(37-19-22)15-9-20-7-13-25-24(16-20)12-11-23(29(25)32)10-6-21-8-14-27(26(31)17-21)38-30(33,34)35/h7-8,11-14,16-19H,2-6,9-10,15H2,1H3
• InChIKey: GSBUGBXGKIVGFN-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	8.11
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-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine?

The IUPAC name of 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine (CID 139873979) is 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine.

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

The canonical SMILES for 2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine is CCCCCc1cnc(CCc2ccc3c(F)c(CCc4ccc(OC(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is GSBUGBXGKIVGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F5N2O/c1-2-3-4-5-22-18-36-28(37-19-22)15-9-20-7-13-25-24(16-20)12-11-23(29(25)32)10-6-21-8-14-27(26(31)17-21)38-30(33,34)35/h7-8,11-14,16-19H,2-6,9-10,15H2,1H3.

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

2-[2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine has a molecular weight of 528.57 g/mol, XLogP of 8.11, 11 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-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]ethyl]-5-pentylpyrimidine is sourced from PubChem (CID 139873979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).