5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine

C33H30F9N3O2 — CID 89280403

About 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine

5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine (PubChem CID 89280403) has the molecular formula C33H30F9N3O2 and a molecular weight of 671.60 g/mol. Its IUPAC name is 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine
• PubChem CID: 89280403
• Molecular Formula: C33H30F9N3O2
• Molecular Weight: 671.60 g/mol
• Exact Mass: 671.22
• IUPAC Name: 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine
• SMILES: CCCCCCCCCc1ccc(C(F)(F)Oc2cnc(-c3ccc(C(F)(F)Oc4ccc(C(F)(F)F)c(F)c4)nc3)nc2)c(F)c1
• InChI: InChI=1S/C33H30F9N3O2/c1-2-3-4-5-6-7-8-9-21-10-13-26(27(34)16-21)32(39,40)47-24-19-44-30(45-20-24)22-11-15-29(43-18-22)33(41,42)46-23-12-14-25(28(35)17-23)31(36,37)38/h10-20H,2-9H2,1H3
• InChIKey: JLHWVSYOAAZGER-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.60
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine?

The IUPAC name of 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine (CID 89280403) is 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine.

What is the SMILES notation for 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine?

The canonical SMILES for 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine is CCCCCCCCCc1ccc(C(F)(F)Oc2cnc(-c3ccc(C(F)(F)Oc4ccc(C(F)(F)F)c(F)c4)nc3)nc2)c(F)c1.

What is the InChIKey of 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine?

The InChIKey is JLHWVSYOAAZGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F9N3O2/c1-2-3-4-5-6-7-8-9-21-10-13-26(27(34)16-21)32(39,40)47-24-19-44-30(45-20-24)22-11-15-29(43-18-22)33(41,42)46-23-12-14-25(28(35)17-23)31(36,37)38/h10-20H,2-9H2,1H3.

What are the key properties of 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine?

5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine has a molecular weight of 671.60 g/mol, XLogP of 10.39, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro-(2-fluoro-4-nonylphenyl)methoxy]-2-[6-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 89280403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).