[(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate

C33H39F3N2O5 — CID 139608316

About [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate

[(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate (PubChem CID 139608316) has the molecular formula C33H39F3N2O5 and a molecular weight of 600.68 g/mol. Its IUPAC name is [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate.

Molecular Properties

• Compound Name: [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
• PubChem CID: 139608316
• Molecular Formula: C33H39F3N2O5
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.28
• IUPAC Name: [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
• SMILES: CCCCCCCCOc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)c(C)c3)cc2)nc1
• InChI: InChI=1S/C33H39F3N2O5/c1-4-6-8-9-10-11-19-41-27-21-37-30(38-22-27)24-13-15-25(16-14-24)31(39)42-26-17-18-28(23(3)20-26)32(40)43-29(12-7-5-2)33(34,35)36/h13-18,20-22,29H,4-12,19H2,1-3H3/t29-/m0/s1
• InChIKey: MCZDXLJTWQGKOH-LJAQVGFWSA-N
• XLogP: 8.69
• TPSA: 87.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate?

The IUPAC name of [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate (CID 139608316) is [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate.

What is the SMILES notation for [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate?

The canonical SMILES for [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate is CCCCCCCCOc1cnc(-c2ccc(C(=O)Oc3ccc(C(=O)O[C@@H](CCCC)C(F)(F)F)c(C)c3)cc2)nc1.

What is the InChIKey of [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate?

The InChIKey is MCZDXLJTWQGKOH-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39F3N2O5/c1-4-6-8-9-10-11-19-41-27-21-37-30(38-22-27)24-13-15-25(16-14-24)31(39)42-26-17-18-28(23(3)20-26)32(40)43-29(12-7-5-2)33(34,35)36/h13-18,20-22,29H,4-12,19H2,1-3H3/t29-/m0/s1.

What are the key properties of [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate?

[(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate has a molecular weight of 600.68 g/mol, XLogP of 8.69, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1,1-trifluorohexan-2-yl] 2-methyl-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate is sourced from PubChem (CID 139608316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).