4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide

C23H20Cl2F3N3O4 — CID 126721117

About 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide

4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide (PubChem CID 126721117) has the molecular formula C23H20Cl2F3N3O4 and a molecular weight of 530.33 g/mol. Its IUPAC name is 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide
• PubChem CID: 126721117
• Molecular Formula: C23H20Cl2F3N3O4
• Molecular Weight: 530.33 g/mol
• Exact Mass: 529.08
• IUPAC Name: 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide
• SMILES: CCOC1=NOC(NC(=O)c2ccc(C3=NO[C@@](c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)C1
• InChI: InChI=1S/C23H20Cl2F3N3O4/c1-3-33-20-10-19(34-31-20)29-21(32)17-5-4-13(6-12(17)2)18-11-22(35-30-18,23(26,27)28)14-7-15(24)9-16(25)8-14/h4-9,19H,3,10-11H2,1-2H3,(H,29,32)/t19?,22-/m0/s1
• InChIKey: XJIUMMRVLKZPQB-BPARTEKVSA-N
• XLogP: 5.71
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.33
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide (CID 126721117) is 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide.

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

The canonical SMILES for 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide is CCOC1=NOC(NC(=O)c2ccc(C3=NO[C@@](c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C)C1.

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

The InChIKey is XJIUMMRVLKZPQB-BPARTEKVSA-N. The full InChI is InChI=1S/C23H20Cl2F3N3O4/c1-3-33-20-10-19(34-31-20)29-21(32)17-5-4-13(6-12(17)2)18-11-22(35-30-18,23(26,27)28)14-7-15(24)9-16(25)8-14/h4-9,19H,3,10-11H2,1-2H3,(H,29,32)/t19?,22-/m0/s1.

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

4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide has a molecular weight of 530.33 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(3-ethoxy-4,5-dihydro-1,2-oxazol-5-yl)-2-methylbenzamide is sourced from PubChem (CID 126721117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).