3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide

C31H23F5N4O4 — CID 90447283

About 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide

3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide (PubChem CID 90447283) has the molecular formula C31H23F5N4O4 and a molecular weight of 610.54 g/mol. Its IUPAC name is 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide
• PubChem CID: 90447283
• Molecular Formula: C31H23F5N4O4
• Molecular Weight: 610.54 g/mol
• Exact Mass: 610.16
• IUPAC Name: 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide
• SMILES: Cc1nc(-c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
• InChI: InChI=1S/C31H23F5N4O4/c1-16-37-26(30(32,33)34)15-40(16)23-10-8-19(18-6-5-7-21(12-18)29(41)39(3)4)13-22(23)27-28(42-17(2)38-27)20-9-11-24-25(14-20)44-31(35,36)43-24/h5-15H,1-4H3
• InChIKey: GSIJRSZFICFMJY-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 82.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide (CID 90447283) is 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide is Cc1nc(-c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1.

What is the InChIKey of 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide?

The InChIKey is GSIJRSZFICFMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F5N4O4/c1-16-37-26(30(32,33)34)15-40(16)23-10-8-19(18-6-5-7-21(12-18)29(41)39(3)4)13-22(23)27-28(42-17(2)38-27)20-9-11-24-25(14-20)44-31(35,36)43-24/h5-15H,1-4H3.

What are the key properties of 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide?

3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide has a molecular weight of 610.54 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 90447283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).