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

C26H19Cl2F3N4O3 — CID 162224392

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5-ethynylpyrimidin-2-yl)-N-(methoxymethyl)-2-methylbenzamide (PubChem CID 162224392) has the molecular formula C26H19Cl2F3N4O3 and a molecular weight of 563.36 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5-ethynylpyrimidin-2-yl)-N-(methoxymethyl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5-ethynylpyrimidin-2-yl)-N-(methoxymethyl)-2-methylbenzamide
• PubChem CID: 162224392
• Molecular Formula: C26H19Cl2F3N4O3
• Molecular Weight: 563.36 g/mol
• Exact Mass: 562.08
• IUPAC Name: 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5-ethynylpyrimidin-2-yl)-N-(methoxymethyl)-2-methylbenzamide
• SMILES: C#Cc1cnc(N(COC)C(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)nc1
• InChI: InChI=1S/C26H19Cl2F3N4O3/c1-4-16-12-32-24(33-13-16)35(14-37-3)23(36)21-6-5-17(7-15(21)2)22-11-25(38-34-22,26(29,30)31)18-8-19(27)10-20(28)9-18/h1,5-10,12-13H,11,14H2,2-3H3
• InChIKey: CDRGGRZQNQACCM-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 76.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.36
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5-ethynylpyrimidin-2-yl)-N-(methoxymethyl)-2-methylbenzamide (CID 162224392) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5-ethynylpyrimidin-2-yl)-N-(methoxymethyl)-2-methylbenzamide.

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

The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5-ethynylpyrimidin-2-yl)-N-(methoxymethyl)-2-methylbenzamide is C#Cc1cnc(N(COC)C(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)nc1.

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

The InChIKey is CDRGGRZQNQACCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F3N4O3/c1-4-16-12-32-24(33-13-16)35(14-37-3)23(36)21-6-5-17(7-15(21)2)22-11-25(38-34-22,26(29,30)31)18-8-19(27)10-20(28)9-18/h1,5-10,12-13H,11,14H2,2-3H3.

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(5-ethynylpyrimidin-2-yl)-N-(methoxymethyl)-2-methylbenzamide has a molecular weight of 563.36 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-(5-ethynylpyrimidin-2-yl)-N-(methoxymethyl)-2-methylbenzamide is sourced from PubChem (CID 162224392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).