5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione

C26H16ClF3N4O5 — CID 11504994

About 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione

5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione (PubChem CID 11504994) has the molecular formula C26H16ClF3N4O5 and a molecular weight of 556.88 g/mol. Its IUPAC name is 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione
• PubChem CID: 11504994
• Molecular Formula: C26H16ClF3N4O5
• Molecular Weight: 556.88 g/mol
• Exact Mass: 556.08
• IUPAC Name: 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(Cc2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccc(C(F)(F)F)cc43)c2)O1
• InChI: InChI=1S/C26H16ClF3N4O5/c27-16-5-6-17-20(11-16)39-32-22(17)34-18-7-4-15(26(28,29)30)10-19(18)33(25(34)37)12-14-3-1-2-13(8-14)9-21-23(35)31-24(36)38-21/h1-8,10-11,21H,9,12H2,(H,31,35,36)
• InChIKey: ICGPMBYJZVCHSX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione?

The IUPAC name of 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione (CID 11504994) is 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione.

What is the SMILES notation for 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione?

The canonical SMILES for 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione is O=C1NC(=O)C(Cc2cccc(Cn3c(=O)n(-c4noc5cc(Cl)ccc45)c4ccc(C(F)(F)F)cc43)c2)O1.

What is the InChIKey of 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione?

The InChIKey is ICGPMBYJZVCHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N4O5/c27-16-5-6-17-20(11-16)39-32-22(17)34-18-7-4-15(26(28,29)30)10-19(18)33(25(34)37)12-14-3-1-2-13(8-14)9-21-23(35)31-24(36)38-21/h1-8,10-11,21H,9,12H2,(H,31,35,36).

What are the key properties of 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione?

5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione has a molecular weight of 556.88 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[[3-(6-chloro-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenyl]methyl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 11504994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).