ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate

C31H34F3N5O5 — CID 175066381

About ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate

ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate (PubChem CID 175066381) has the molecular formula C31H34F3N5O5 and a molecular weight of 613.64 g/mol. Its IUPAC name is ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate
• PubChem CID: 175066381
• Molecular Formula: C31H34F3N5O5
• Molecular Weight: 613.64 g/mol
• Exact Mass: 613.25
• IUPAC Name: ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate
• SMILES: CCOC(=O)N(CCOC)c1cn(CCCCc2ccc(OCc3coc(C=Cc4ccc(C(F)(F)F)cc4)n3)cc2)nn1
• InChI: InChI=1S/C31H34F3N5O5/c1-3-42-30(40)39(18-19-41-2)28-20-38(37-36-28)17-5-4-6-23-9-14-27(15-10-23)43-21-26-22-44-29(35-26)16-11-24-7-12-25(13-8-24)31(32,33)34/h7-16,20,22H,3-6,17-19,21H2,1-2H3
• InChIKey: KWWNXICWWBEJGQ-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 104.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.64
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate?

The IUPAC name of ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate (CID 175066381) is ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate.

What is the SMILES notation for ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate?

The canonical SMILES for ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate is CCOC(=O)N(CCOC)c1cn(CCCCc2ccc(OCc3coc(C=Cc4ccc(C(F)(F)F)cc4)n3)cc2)nn1.

What is the InChIKey of ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate?

The InChIKey is KWWNXICWWBEJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O5/c1-3-42-30(40)39(18-19-41-2)28-20-38(37-36-28)17-5-4-6-23-9-14-27(15-10-23)43-21-26-22-44-29(35-26)16-11-24-7-12-25(13-8-24)31(32,33)34/h7-16,20,22H,3-6,17-19,21H2,1-2H3.

What are the key properties of ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate?

ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate has a molecular weight of 613.64 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-(2-methoxyethyl)-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate is sourced from PubChem (CID 175066381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).