ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate

C34H33F3N4O4 — CID 163821084

About ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate

ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate (PubChem CID 163821084) has the molecular formula C34H33F3N4O4 and a molecular weight of 618.66 g/mol. Its IUPAC name is ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate
• PubChem CID: 163821084
• Molecular Formula: C34H33F3N4O4
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.25
• IUPAC Name: ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate
• SMILES: CCOC(=O)CCCCc1ccc(-c2ccc(-c3onc(C)c3C(O)c3cn(Cc4cccc(C(F)(F)F)c4)nn3)cc2)cc1
• InChI: InChI=1S/C34H33F3N4O4/c1-3-44-30(42)10-5-4-7-23-11-13-25(14-12-23)26-15-17-27(18-16-26)33-31(22(2)39-45-33)32(43)29-21-41(40-38-29)20-24-8-6-9-28(19-24)34(35,36)37/h6,8-9,11-19,21,32,43H,3-5,7,10,20H2,1-2H3
• InChIKey: NVLWKBROXNTWGZ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 103.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate?

The IUPAC name of ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate (CID 163821084) is ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate.

What is the SMILES notation for ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate?

The canonical SMILES for ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate is CCOC(=O)CCCCc1ccc(-c2ccc(-c3onc(C)c3C(O)c3cn(Cc4cccc(C(F)(F)F)c4)nn3)cc2)cc1.

What is the InChIKey of ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate?

The InChIKey is NVLWKBROXNTWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3N4O4/c1-3-44-30(42)10-5-4-7-23-11-13-25(14-12-23)26-15-17-27(18-16-26)33-31(22(2)39-45-33)32(43)29-21-41(40-38-29)20-24-8-6-9-28(19-24)34(35,36)37/h6,8-9,11-19,21,32,43H,3-5,7,10,20H2,1-2H3.

What are the key properties of ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate?

ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate has a molecular weight of 618.66 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[4-[4-[4-[hydroxy-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pentanoate is sourced from PubChem (CID 163821084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).