3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide

C20H14BrF5N2O4 — CID 66574789

IUPAC3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OC(CCO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C20H14BrF5N2O4/c21-17-16(9-1-3-10(4-2-9)20(24,25)26)28-19(32-17)13(7-8-29)31-12-6-5-11(22)14(15(12)23)18(27)30/h1-6,13,29H,7-8H2,(H2,27,30)
InChIKeyLGROMENIPXXFFI-UHFFFAOYSA-N
MW521.24 g/mol
LogP5.00
Rot. Bonds7

About 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide

3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide (PubChem CID 66574789) has the molecular formula C20H14BrF5N2O4 and a molecular weight of 521.24 g/mol. Its IUPAC name is 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
PubChem CID66574789
Molecular FormulaC20H14BrF5N2O4
Molecular Weight521.24 g/mol
Exact Mass520.01
IUPAC Name3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide
SMILESNC(=O)c1c(F)ccc(OC(CCO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F
InChIInChI=1S/C20H14BrF5N2O4/c21-17-16(9-1-3-10(4-2-9)20(24,25)26)28-19(32-17)13(7-8-29)31-12-6-5-11(22)14(15(12)23)18(27)30/h1-6,13,29H,7-8H2,(H2,27,30)
InChIKeyLGROMENIPXXFFI-UHFFFAOYSA-N
XLogP5.00
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.24
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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
methyl N-[2-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-2-(3-carbamoyl-2,4-difluorophenoxy)ethyl]carbamate
CID 140641146
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
[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
[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]-2-hydroxyethoxy]-2,6-difluoro-N-methylbenzamide
CID 138725973
[3-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-(3-carbamoyl-2,4-difluorophenoxy)propyl]-(pyrimidin-4-ylmethyl)carbamic acid
CID 130301527
[2-(3-carbamoyl-2,4-difluorophenoxy)-2-[5-chloro-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]ethyl] carbamate
CID 66574653
[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
3-[1-[5-bromo-4-(4-chlorophenyl)-1,3-oxazol-2-yl]-2-methoxyethoxy]-2,6-difluorobenzamide
CID 90152215

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide (CID 66574789) is 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide is NC(=O)c1c(F)ccc(OC(CCO)c2nc(-c3ccc(C(F)(F)F)cc3)c(Br)o2)c1F.
What is the InChIKey of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide?
The InChIKey is LGROMENIPXXFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF5N2O4/c21-17-16(9-1-3-10(4-2-9)20(24,25)26)28-19(32-17)13(7-8-29)31-12-6-5-11(22)14(15(12)23)18(27)30/h1-6,13,29H,7-8H2,(H2,27,30).
What are the key properties of 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide?
3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide has a molecular weight of 521.24 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-bromo-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]-3-hydroxypropoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 66574789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).