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

C18H14BrF2N3O4 — CID 70981513

IUPAC3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESCc1ccc(-c2nc(C(O)COc3ccc(F)c(C(N)=O)c3F)oc2Br)cn1
InChIInChI=1S/C18H14BrF2N3O4/c1-8-2-3-9(6-23-8)15-16(19)28-18(24-15)11(25)7-27-12-5-4-10(20)13(14(12)21)17(22)26/h2-6,11,25H,7H2,1H3,(H2,22,26)
InChIKeyUATNHBHLRDHUSX-UHFFFAOYSA-N
MW454.23 g/mol
LogP3.30
Rot. Bonds6

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

3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (PubChem CID 70981513) has the molecular formula C18H14BrF2N3O4 and a molecular weight of 454.23 g/mol. Its IUPAC name is 3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.

Molecular Properties

Compound Name3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
PubChem CID70981513
Molecular FormulaC18H14BrF2N3O4
Molecular Weight454.23 g/mol
Exact Mass453.01
IUPAC Name3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide
SMILESCc1ccc(-c2nc(C(O)COc3ccc(F)c(C(N)=O)c3F)oc2Br)cn1
InChIInChI=1S/C18H14BrF2N3O4/c1-8-2-3-9(6-23-8)15-16(19)28-18(24-15)11(25)7-27-12-5-4-10(20)13(14(12)21)17(22)26/h2-6,11,25H,7H2,1H3,(H2,22,26)
InChIKeyUATNHBHLRDHUSX-UHFFFAOYSA-N
XLogP3.30
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.23
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The IUPAC name of 3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide (CID 70981513) is 3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide.
What is the SMILES notation for 3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The canonical SMILES for 3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is Cc1ccc(-c2nc(C(O)COc3ccc(F)c(C(N)=O)c3F)oc2Br)cn1.
What is the InChIKey of 3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
The InChIKey is UATNHBHLRDHUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N3O4/c1-8-2-3-9(6-23-8)15-16(19)28-18(24-15)11(25)7-27-12-5-4-10(20)13(14(12)21)17(22)26/h2-6,11,25H,7H2,1H3,(H2,22,26).
What are the key properties of 3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide?
3-[2-[5-bromo-4-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide has a molecular weight of 454.23 g/mol, XLogP of 3.30, 6 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-(6-methyl-3-pyridinyl)-1,3-oxazol-2-yl]-2-hydroxyethoxy]-2,6-difluorobenzamide is sourced from PubChem (CID 70981513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).