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

C21H18BrF2N3O5 — CID 70980109

IUPAC3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide
SMILESCN(C)C(=O)c1ccc(-c2nc(CC(O)Oc3ccc(F)c(C(N)=O)c3F)oc2Br)cc1
InChIInChI=1S/C21H18BrF2N3O5/c1-27(2)21(30)11-5-3-10(4-6-11)18-19(22)32-14(26-18)9-15(28)31-13-8-7-12(23)16(17(13)24)20(25)29/h3-8,15,28H,9H2,1-2H3,(H2,25,29)
InChIKeyHXGIDTDGDWCBOU-UHFFFAOYSA-N
MW510.29 g/mol
LogP3.12
Rot. Bonds7

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

3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide (PubChem CID 70980109) has the molecular formula C21H18BrF2N3O5 and a molecular weight of 510.29 g/mol. Its IUPAC name is 3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide
PubChem CID70980109
Molecular FormulaC21H18BrF2N3O5
Molecular Weight510.29 g/mol
Exact Mass509.04
IUPAC Name3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide
SMILESCN(C)C(=O)c1ccc(-c2nc(CC(O)Oc3ccc(F)c(C(N)=O)c3F)oc2Br)cc1
InChIInChI=1S/C21H18BrF2N3O5/c1-27(2)21(30)11-5-3-10(4-6-11)18-19(22)32-14(26-18)9-15(28)31-13-8-7-12(23)16(17(13)24)20(25)29/h3-8,15,28H,9H2,1-2H3,(H2,25,29)
InChIKeyHXGIDTDGDWCBOU-UHFFFAOYSA-N
XLogP3.12
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide (CID 70980109) is 3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide is CN(C)C(=O)c1ccc(-c2nc(CC(O)Oc3ccc(F)c(C(N)=O)c3F)oc2Br)cc1.
What is the InChIKey of 3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide?
The InChIKey is HXGIDTDGDWCBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF2N3O5/c1-27(2)21(30)11-5-3-10(4-6-11)18-19(22)32-14(26-18)9-15(28)31-13-8-7-12(23)16(17(13)24)20(25)29/h3-8,15,28H,9H2,1-2H3,(H2,25,29).
What are the key properties of 3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide?
3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide has a molecular weight of 510.29 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-4-[4-(dimethylcarbamoyl)phenyl]-1,3-oxazol-2-yl]-1-hydroxyethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 70980109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).