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

C24H19Cl2F3N6O3 — CID 163397957

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

N-[1-(cyanomethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (PubChem CID 163397957) has the molecular formula C24H19Cl2F3N6O3 and a molecular weight of 567.36 g/mol. Its IUPAC name is N-[1-(cyanomethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[1-(cyanomethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
• PubChem CID: 163397957
• Molecular Formula: C24H19Cl2F3N6O3
• Molecular Weight: 567.36 g/mol
• Exact Mass: 566.08
• IUPAC Name: N-[1-(cyanomethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide
• SMILES: COCc1nc(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)nn1CC#N
• InChI: InChI=1S/C24H19Cl2F3N6O3/c1-13-7-14(3-4-18(13)21(36)32-22-31-20(12-37-2)35(33-22)6-5-30)19-11-23(38-34-19,24(27,28)29)15-8-16(25)10-17(26)9-15/h3-4,7-10H,6,11-12H2,1-2H3,(H,32,33,36)
• InChIKey: SVZGAHGFXYDPEU-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 114.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.36
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-(cyanomethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide (CID 163397957) is N-[1-(cyanomethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide.

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

The canonical SMILES for N-[1-(cyanomethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is COCc1nc(NC(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)nn1CC#N.

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

The InChIKey is SVZGAHGFXYDPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N6O3/c1-13-7-14(3-4-18(13)21(36)32-22-31-20(12-37-2)35(33-22)6-5-30)19-11-23(38-34-19,24(27,28)29)15-8-16(25)10-17(26)9-15/h3-4,7-10H,6,11-12H2,1-2H3,(H,32,33,36).

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

N-[1-(cyanomethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide has a molecular weight of 567.36 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(cyanomethyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzamide is sourced from PubChem (CID 163397957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).