3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide

C28H25BrFN3O3 — CID 59119329

IUPAC3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1cc(NC(=O)Cc2cccc(NC(=O)c3c(-c4ccc(Br)cc4F)noc3C)c2)cc(C)c1C
InChIInChI=1S/C28H25BrFN3O3/c1-15-10-22(11-16(2)17(15)3)31-25(34)13-19-6-5-7-21(12-19)32-28(35)26-18(4)36-33-27(26)23-9-8-20(29)14-24(23)30/h5-12,14H,13H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyIEMKPABKWNWFQG-UHFFFAOYSA-N
MW550.43 g/mol
LogP6.91
Rot. Bonds6

About 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide

3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 59119329) has the molecular formula C28H25BrFN3O3 and a molecular weight of 550.43 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide
PubChem CID59119329
Molecular FormulaC28H25BrFN3O3
Molecular Weight550.43 g/mol
Exact Mass549.11
IUPAC Name3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1cc(NC(=O)Cc2cccc(NC(=O)c3c(-c4ccc(Br)cc4F)noc3C)c2)cc(C)c1C
InChIInChI=1S/C28H25BrFN3O3/c1-15-10-22(11-16(2)17(15)3)31-25(34)13-19-6-5-7-21(12-19)32-28(35)26-18(4)36-33-27(26)23-9-8-20(29)14-24(23)30/h5-12,14H,13H2,1-4H3,(H,31,34)(H,32,35)
InChIKeyIEMKPABKWNWFQG-UHFFFAOYSA-N
XLogP6.91
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.43
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[3-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoate
CID 50805811
N-(3-chloro-4-methylphenyl)-3-(2,4-difluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805507
3-(2-chloro-6-fluorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 38809408
N-(4-bromo-3-methylphenyl)-3-(3-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805432
3-(2-chlorophenyl)-N-[3-(diethylaminomethyl)phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 78862760
3-(3-bromophenyl)-N-(3-chloro-4-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805699
3-(2-chloro-6-fluorophenyl)-N-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 60535659
3-(2-chlorophenyl)-5-methyl-N-[3-(piperidin-1-ylmethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 78864773
N-(4-bromo-2-fluorophenyl)-3-(5-bromothiophen-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 53052740
2-(3-bromophenyl)-N-(3,5-dimethylphenyl)acetamide
CID 100697605
4-bromo-N-[3-(chloromethyl)phenyl]-2,6-difluorobenzamide
CID 114293310
3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzoic acid
CID 1042639

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide (CID 59119329) is 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide is Cc1cc(NC(=O)Cc2cccc(NC(=O)c3c(-c4ccc(Br)cc4F)noc3C)c2)cc(C)c1C.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide?
The InChIKey is IEMKPABKWNWFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrFN3O3/c1-15-10-22(11-16(2)17(15)3)31-25(34)13-19-6-5-7-21(12-19)32-28(35)26-18(4)36-33-27(26)23-9-8-20(29)14-24(23)30/h5-12,14H,13H2,1-4H3,(H,31,34)(H,32,35).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide?
3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 550.43 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-5-methyl-N-[3-[2-oxo-2-(3,4,5-trimethylanilino)ethyl]phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 59119329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).