4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide

C24H22Cl2F3N5O3 — CID 163397924

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide (PubChem CID 163397924) has the molecular formula C24H22Cl2F3N5O3 and a molecular weight of 556.37 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide
• PubChem CID: 163397924
• Molecular Formula: C24H22Cl2F3N5O3
• Molecular Weight: 556.37 g/mol
• Exact Mass: 555.11
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide
• SMILES: CCn1nc(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)nc1COC
• InChI: InChI=1S/C24H22Cl2F3N5O3/c1-4-34-20(12-36-3)30-22(32-34)31-21(35)18-6-5-14(7-13(18)2)19-11-23(37-33-19,24(27,28)29)15-8-16(25)10-17(26)9-15/h5-10H,4,11-12H2,1-3H3,(H,31,32,35)
• InChIKey: FJDVXPJPUPZVIK-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.37
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide?

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide (CID 163397924) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide.

What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide?

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide is CCn1nc(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)nc1COC.

What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide?

The InChIKey is FJDVXPJPUPZVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2F3N5O3/c1-4-34-20(12-36-3)30-22(32-34)31-21(35)18-6-5-14(7-13(18)2)19-11-23(37-33-19,24(27,28)29)15-8-16(25)10-17(26)9-15/h5-10H,4,11-12H2,1-3H3,(H,31,32,35).

What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide?

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide has a molecular weight of 556.37 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[1-ethyl-5-(methoxymethyl)-1,2,4-triazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 163397924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).