tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate

C26H25F3N2O4 — CID 67128870

IUPACtert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate
SMILESCC(=O)c1cccc(Cc2nc(N(C=Cc3ccc(C(F)(F)F)cc3)C(=O)OC(C)(C)C)co2)c1
InChIInChI=1S/C26H25F3N2O4/c1-17(32)20-7-5-6-19(14-20)15-23-30-22(16-34-23)31(24(33)35-25(2,3)4)13-12-18-8-10-21(11-9-18)26(27,28)29/h5-14,16H,15H2,1-4H3
InChIKeyUIYVZMHZEUSWIT-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.90
Rot. Bonds6

About tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate

tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate (PubChem CID 67128870) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate
PubChem CID67128870
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Nametert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate
SMILESCC(=O)c1cccc(Cc2nc(N(C=Cc3ccc(C(F)(F)F)cc3)C(=O)OC(C)(C)C)co2)c1
InChIInChI=1S/C26H25F3N2O4/c1-17(32)20-7-5-6-19(14-20)15-23-30-22(16-34-23)31(24(33)35-25(2,3)4)13-12-18-8-10-21(11-9-18)26(27,28)29/h5-14,16H,15H2,1-4H3
InChIKeyUIYVZMHZEUSWIT-UHFFFAOYSA-N
XLogP6.90
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate (CID 67128870) is tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate is CC(=O)c1cccc(Cc2nc(N(C=Cc3ccc(C(F)(F)F)cc3)C(=O)OC(C)(C)C)co2)c1.
What is the InChIKey of tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate?
The InChIKey is UIYVZMHZEUSWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-17(32)20-7-5-6-19(14-20)15-23-30-22(16-34-23)31(24(33)35-25(2,3)4)13-12-18-8-10-21(11-9-18)26(27,28)29/h5-14,16H,15H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate?
tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate has a molecular weight of 486.49 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-acetylphenyl)methyl]-1,3-oxazol-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethenyl]carbamate is sourced from PubChem (CID 67128870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).