[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate

C24H20F3N5O5 — CID 69488087

IUPAC[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate
SMILESO=C(Nc1ccc(OCCCn2ccnn2)cc1)Oc1coc(C=Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C24H20F3N5O5/c25-24(26,27)37-20-7-2-17(3-8-20)4-11-21-30-22(16-35-21)36-23(33)29-18-5-9-19(10-6-18)34-15-1-13-32-14-12-28-31-32/h2-12,14,16H,1,13,15H2,(H,29,33)
InChIKeyYCVGCWSZCZAGPY-UHFFFAOYSA-N
MW515.45 g/mol
LogP5.42
Rot. Bonds10

About [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate

[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate (PubChem CID 69488087) has the molecular formula C24H20F3N5O5 and a molecular weight of 515.45 g/mol. Its IUPAC name is [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate.

Molecular Properties

Compound Name[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate
PubChem CID69488087
Molecular FormulaC24H20F3N5O5
Molecular Weight515.45 g/mol
Exact Mass515.14
IUPAC Name[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate
SMILESO=C(Nc1ccc(OCCCn2ccnn2)cc1)Oc1coc(C=Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C24H20F3N5O5/c25-24(26,27)37-20-7-2-17(3-8-20)4-11-21-30-22(16-35-21)36-23(33)29-18-5-9-19(10-6-18)34-15-1-13-32-14-12-28-31-32/h2-12,14,16H,1,13,15H2,(H,29,33)
InChIKeyYCVGCWSZCZAGPY-UHFFFAOYSA-N
XLogP5.42
TPSA113.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(triazol-1-yl)propoxy]phenyl]azanide;2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole-4-carboxylic acid
CID 158968068
methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 11215375
4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 69112073
4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one
CID 69346364
4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10174661
4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 69291809
N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
CID 69292205
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69422665
4-[[6-[4-(triazol-1-yl)butyl]pyridazin-3-yl]oxymethyl]-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69489259
2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 146831159
N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide
CID 175063422
pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
CID 173179824

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate?
The IUPAC name of [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate (CID 69488087) is [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate.
What is the SMILES notation for [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate?
The canonical SMILES for [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate is O=C(Nc1ccc(OCCCn2ccnn2)cc1)Oc1coc(C=Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate?
The InChIKey is YCVGCWSZCZAGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O5/c25-24(26,27)37-20-7-2-17(3-8-20)4-11-21-30-22(16-35-21)36-23(33)29-18-5-9-19(10-6-18)34-15-1-13-32-14-12-28-31-32/h2-12,14,16H,1,13,15H2,(H,29,33).
What are the key properties of [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate?
[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate has a molecular weight of 515.45 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate is sourced from PubChem (CID 69488087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).