[4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate

C32H39F3N2O3 — CID 139648016

About [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate

[4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate (PubChem CID 139648016) has the molecular formula C32H39F3N2O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate.

Molecular Properties

• Compound Name: [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate
• PubChem CID: 139648016
• Molecular Formula: C32H39F3N2O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate
• SMILES: CCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CC)C(F)C(C)F)nc2)cc1
• InChI: InChI=1S/C32H39F3N2O3/c1-5-7-8-9-12-19-32(4,35)31(38)39-25-17-15-23(16-18-25)24-20-36-30(37-21-24)26-13-10-11-14-28(26)40-27(6-2)29(34)22(3)33/h10-11,13-18,20-22,27,29H,5-9,12,19H2,1-4H3
• InChIKey: FROOXTOXLQUCSK-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate?

The IUPAC name of [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate (CID 139648016) is [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate.

What is the SMILES notation for [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate?

The canonical SMILES for [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate is CCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CC)C(F)C(C)F)nc2)cc1.

What is the InChIKey of [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate?

The InChIKey is FROOXTOXLQUCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O3/c1-5-7-8-9-12-19-32(4,35)31(38)39-25-17-15-23(16-18-25)24-20-36-30(37-21-24)26-13-10-11-14-28(26)40-27(6-2)29(34)22(3)33/h10-11,13-18,20-22,27,29H,5-9,12,19H2,1-4H3.

What are the key properties of [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate?

[4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate has a molecular weight of 556.67 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate is sourced from PubChem (CID 139648016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).