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

C22H17Cl2F4N5O2S — CID 163397953

About 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methyl-5-methylsulfanyl-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-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 163397953) has the molecular formula C22H17Cl2F4N5O2S and a molecular weight of 562.38 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-methyl-5-methylsulfanyl-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-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzamide
• PubChem CID: 163397953
• Molecular Formula: C22H17Cl2F4N5O2S
• Molecular Weight: 562.38 g/mol
• Exact Mass: 561.04
• IUPAC Name: 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzamide
• SMILES: CSc1nc(NC(=O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C)nn1C
• InChI: InChI=1S/C22H17Cl2F4N5O2S/c1-10-6-11(4-5-13(10)18(34)29-19-30-20(36-3)33(2)31-19)16-9-21(35-32-16,22(26,27)28)12-7-14(23)17(25)15(24)8-12/h4-8H,9H2,1-3H3,(H,29,31,34)
• InChIKey: HUVMEARTUGGCGB-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.38
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methyl-5-methylsulfanyl-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-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzamide (CID 163397953) is 4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(1-methyl-5-methylsulfanyl-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-methyl-5-methylsulfanyl-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-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzamide is CSc1nc(NC(=O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc2C)nn1C.

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

The InChIKey is HUVMEARTUGGCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F4N5O2S/c1-10-6-11(4-5-13(10)18(34)29-19-30-20(36-3)33(2)31-19)16-9-21(35-32-16,22(26,27)28)12-7-14(23)17(25)15(24)8-12/h4-8H,9H2,1-3H3,(H,29,31,34).

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-methyl-5-methylsulfanyl-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-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 562.38 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 163397953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).