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

C31H34F3N5O4 — CID 175062000

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

ethyl N-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate (PubChem CID 175062000) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is ethyl N-propan-2-yl-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-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate
• PubChem CID: 175062000
• Molecular Formula: C31H34F3N5O4
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.26
• IUPAC Name: ethyl N-propan-2-yl-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(c1cn(CCCCc2ccc(OCc3coc(C=Cc4ccc(C(F)(F)F)cc4)n3)cc2)nn1)C(C)C
• InChI: InChI=1S/C31H34F3N5O4/c1-4-41-30(40)39(22(2)3)28-19-38(37-36-28)18-6-5-7-23-10-15-27(16-11-23)42-20-26-21-43-29(35-26)17-12-24-8-13-25(14-9-24)31(32,33)34/h8-17,19,21-22H,4-7,18,20H2,1-3H3
• InChIKey: SWOINZBAQNHYPZ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 95.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
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 N-propan-2-yl-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-propan-2-yl-N-[1-[4-[4-[[2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]carbamate (CID 175062000) is ethyl N-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(c1cn(CCCCc2ccc(OCc3coc(C=Cc4ccc(C(F)(F)F)cc4)n3)cc2)nn1)C(C)C.

What is the InChIKey of ethyl N-propan-2-yl-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 SWOINZBAQNHYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-4-41-30(40)39(22(2)3)28-19-38(37-36-28)18-6-5-7-23-10-15-27(16-11-23)42-20-26-21-43-29(35-26)17-12-24-8-13-25(14-9-24)31(32,33)34/h8-17,19,21-22H,4-7,18,20H2,1-3H3.

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

ethyl N-propan-2-yl-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 597.64 g/mol, XLogP of 7.43, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-propan-2-yl-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 175062000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).