N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide

C33H23BrF7N3O3 — CID 24993527

About N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 24993527) has the molecular formula C33H23BrF7N3O3 and a molecular weight of 722.46 g/mol. Its IUPAC name is N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 24993527
• Molecular Formula: C33H23BrF7N3O3
• Molecular Weight: 722.46 g/mol
• Exact Mass: 721.08
• IUPAC Name: N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(C2(C(F)(F)F)CC(c3ccc(Br)cc3)=NO2)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2F)c1
• InChI: InChI=1S/C33H23BrF7N3O3/c1-17-13-21(31(33(39,40)41)16-26(44-47-31)19-9-11-22(34)12-10-19)14-18(2)28(17)43-29(45)20-5-3-6-23(15-20)42-30(46)24-7-4-8-25(27(24)35)32(36,37)38/h3-15H,16H2,1-2H3,(H,42,46)(H,43,45)
• InChIKey: QXFPWFCGSXXTSJ-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.46
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 24993527) is N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide is Cc1cc(C2(C(F)(F)F)CC(c3ccc(Br)cc3)=NO2)cc(C)c1NC(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2F)c1.

What is the InChIKey of N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is QXFPWFCGSXXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23BrF7N3O3/c1-17-13-21(31(33(39,40)41)16-26(44-47-31)19-9-11-22(34)12-10-19)14-18(2)28(17)43-29(45)20-5-3-6-23(15-20)42-30(46)24-7-4-8-25(27(24)35)32(36,37)38/h3-15H,16H2,1-2H3,(H,42,46)(H,43,45).

What are the key properties of N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide?

N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 722.46 g/mol, XLogP of 9.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[3-(4-bromophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-5-yl]-2,6-dimethylphenyl]carbamoyl]phenyl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24993527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).