4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide

C23H13Cl2F10N5O2 — CID 163397925

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide (PubChem CID 163397925) has the molecular formula C23H13Cl2F10N5O2 and a molecular weight of 652.28 g/mol. Its IUPAC name is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
• PubChem CID: 163397925
• Molecular Formula: C23H13Cl2F10N5O2
• Molecular Weight: 652.28 g/mol
• Exact Mass: 651.03
• IUPAC Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide
• SMILES: Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)Nc1nc(C(F)(F)F)n(CC(F)(F)F)n1
• InChI: InChI=1S/C23H13Cl2F10N5O2/c1-9-4-10(15-7-20(42-39-15,23(33,34)35)11-5-13(24)16(26)14(25)6-11)2-3-12(9)17(41)36-19-37-18(22(30,31)32)40(38-19)8-21(27,28)29/h2-6H,7-8H2,1H3,(H,36,38,41)
• InChIKey: RAVYCLKLHHZQGE-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.28
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide?

The IUPAC name of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide (CID 163397925) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide.

What is the SMILES notation for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide?

The canonical SMILES for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide is Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)Nc1nc(C(F)(F)F)n(CC(F)(F)F)n1.

What is the InChIKey of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide?

The InChIKey is RAVYCLKLHHZQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl2F10N5O2/c1-9-4-10(15-7-20(42-39-15,23(33,34)35)11-5-13(24)16(26)14(25)6-11)2-3-12(9)17(41)36-19-37-18(22(30,31)32)40(38-19)8-21(27,28)29/h2-6H,7-8H2,1H3,(H,36,38,41).

What are the key properties of 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide?

4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide has a molecular weight of 652.28 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 163397925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).