methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate

C21H15BrF5N3O5 — CID 140641146

IUPACmethyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate
SMILESCOC(=O)NCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C21H15BrF5N3O5/c1-33-20(32)29-8-13(34-12-7-6-11(23)14(15(12)24)18(28)31)19-30-16(17(22)35-19)9-2-4-10(5-3-9)21(25,26)27/h2-7,13H,8H2,1H3,(H2,28,31)(H,29,32)
InChIKeyRUASXDQAAZUFGJ-UHFFFAOYSA-N
MW564.26 g/mol
LogP4.98
Rot. Bonds7

About methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate

methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate (PubChem CID 140641146) has the molecular formula C21H15BrF5N3O5 and a molecular weight of 564.26 g/mol. Its IUPAC name is methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate
PubChem CID140641146
Molecular FormulaC21H15BrF5N3O5
Molecular Weight564.26 g/mol
Exact Mass563.01
IUPAC Namemethyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate
SMILESCOC(=O)NCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1
InChIInChI=1S/C21H15BrF5N3O5/c1-33-20(32)29-8-13(34-12-7-6-11(23)14(15(12)24)18(28)31)19-30-16(17(22)35-19)9-2-4-10(5-3-9)21(25,26)27/h2-7,13H,8H2,1H3,(H2,28,31)(H,29,32)
InChIKeyRUASXDQAAZUFGJ-UHFFFAOYSA-N
XLogP4.98
TPSA116.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.26
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-amino-1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethoxy]-2,6-difluorobenzamide
CID 89157118
N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]pyridine-2-carboxamide
CID 90123143
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
CID 66574789
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-[2-(methylamino)ethyl]carbamate
CID 72947913
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-4-hydroxy-3-(hydroxymethyl)butoxy]-2,6-difluorobenzamide
CID 86718642
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]pent-4-enoxy]-2,6-difluorobenzamide
CID 86718636
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl] N-pyridin-4-ylcarbamate
CID 89157483
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide
CID 138725973
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-methoxyethoxy]-2,6-difluorobenzamide
CID 90152215
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid
CID 90123024
[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid
CID 90123346
[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate
CID 66574653

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate?
The IUPAC name of methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate (CID 140641146) is methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate?
The canonical SMILES for methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate is COC(=O)NCC(Oc1ccc(F)c(C(N)=O)c1F)c1nc(-c2ccc(C(F)(F)F)cc2)c(Br)o1.
What is the InChIKey of methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate?
The InChIKey is RUASXDQAAZUFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF5N3O5/c1-33-20(32)29-8-13(34-12-7-6-11(23)14(15(12)24)18(28)31)19-30-16(17(22)35-19)9-2-4-10(5-3-9)21(25,26)27/h2-7,13H,8H2,1H3,(H2,28,31)(H,29,32).
What are the key properties of methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate?
methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate has a molecular weight of 564.26 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate is sourced from PubChem (CID 140641146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).