3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H10Br3FN2O2 — CID 19493900

IUPAC3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1c(Br)cc(F)cc1Br)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C16H10Br3FN2O2/c17-9-3-1-2-8(4-9)13-7-14(24-22-13)16(23)21-15-11(18)5-10(20)6-12(15)19/h1-6,14H,7H2,(H,21,23)
InChIKeyPLXYBFJGCQFNCR-UHFFFAOYSA-N
MW520.98 g/mol
LogP5.24
Rot. Bonds3

About 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19493900) has the molecular formula C16H10Br3FN2O2 and a molecular weight of 520.98 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID19493900
Molecular FormulaC16H10Br3FN2O2
Molecular Weight520.98 g/mol
Exact Mass517.83
IUPAC Name3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1c(Br)cc(F)cc1Br)C1CC(c2cccc(Br)c2)=NO1
InChIInChI=1S/C16H10Br3FN2O2/c17-9-3-1-2-8(4-9)13-7-14(24-22-13)16(23)21-15-11(18)5-10(20)6-12(15)19/h1-6,14H,7H2,(H,21,23)
InChIKeyPLXYBFJGCQFNCR-UHFFFAOYSA-N
XLogP5.24
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.98
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
3-(3-bromophenyl)-N-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2974001
3-(3-bromophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2962228
(5R)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 973847
(5R)-3-(3-bromophenyl)-N-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302210
(5S)-3-(3-bromophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1302199
3-(3-bromophenyl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495661
3-(3-bromophenyl)-N-[1-[(2,4-difluorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495766
3-(3-bromophenyl)-N-(2-ethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19493860
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495725

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19493900) is 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1c(Br)cc(F)cc1Br)C1CC(c2cccc(Br)c2)=NO1.
What is the InChIKey of 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PLXYBFJGCQFNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Br3FN2O2/c17-9-3-1-2-8(4-9)13-7-14(24-22-13)16(23)21-15-11(18)5-10(20)6-12(15)19/h1-6,14H,7H2,(H,21,23).
What are the key properties of 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 520.98 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-(2,6-dibromo-4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19493900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).