1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide

C22H15BrF2N4O4 — CID 90425159

IUPAC1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C(N)=O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C22H15BrF2N4O4/c1-10-27-15(21(26)30)9-29(10)16-5-4-13(23)8-14(16)19-20(31-11(2)28-19)12-3-6-17-18(7-12)33-22(24,25)32-17/h3-9H,1-2H3,(H2,26,30)
InChIKeyLALSMKYTJGUXAO-UHFFFAOYSA-N
MW517.29 g/mol
LogP4.99
Rot. Bonds4

About 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide

1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide (PubChem CID 90425159) has the molecular formula C22H15BrF2N4O4 and a molecular weight of 517.29 g/mol. Its IUPAC name is 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide
PubChem CID90425159
Molecular FormulaC22H15BrF2N4O4
Molecular Weight517.29 g/mol
Exact Mass516.02
IUPAC Name1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide
SMILESCc1nc(-c2cc(Br)ccc2-n2cc(C(N)=O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
InChIInChI=1S/C22H15BrF2N4O4/c1-10-27-15(21(26)30)9-29(10)16-5-4-13(23)8-14(16)19-20(31-11(2)28-19)12-3-6-17-18(7-12)33-22(24,25)32-17/h3-9H,1-2H3,(H2,26,30)
InChIKeyLALSMKYTJGUXAO-UHFFFAOYSA-N
XLogP4.99
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.29
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide?
The IUPAC name of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide (CID 90425159) is 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide.
What is the SMILES notation for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide?
The canonical SMILES for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide is Cc1nc(-c2cc(Br)ccc2-n2cc(C(N)=O)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1.
What is the InChIKey of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide?
The InChIKey is LALSMKYTJGUXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF2N4O4/c1-10-27-15(21(26)30)9-29(10)16-5-4-13(23)8-14(16)19-20(31-11(2)28-19)12-3-6-17-18(7-12)33-22(24,25)32-17/h3-9H,1-2H3,(H2,26,30).
What are the key properties of 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide?
1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide has a molecular weight of 517.29 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]phenyl]-2-methylimidazole-4-carboxamide is sourced from PubChem (CID 90425159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).