(2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid

C26H20F3N3O6 — CID 56926098

About (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 56926098) has the molecular formula C26H20F3N3O6 and a molecular weight of 527.46 g/mol. Its IUPAC name is (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
• PubChem CID: 56926098
• Molecular Formula: C26H20F3N3O6
• Molecular Weight: 527.46 g/mol
• Exact Mass: 527.13
• IUPAC Name: (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid
• SMILES: COc1ccc2c(-n3c(=O)n(Cc4cccc(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1
• InChI: InChI=1S/C26H20F3N3O6/c1-14(24(33)34)37-18-5-3-4-15(10-18)13-31-21-11-16(26(27,28)29)6-9-20(21)32(25(31)35)23-19-8-7-17(36-2)12-22(19)38-30-23/h3-12,14H,13H2,1-2H3,(H,33,34)/t14-/m1/s1
• InChIKey: ADQUKNFCICZRTP-CQSZACIVSA-N
• XLogP: 4.86
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid (CID 56926098) is (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid is COc1ccc2c(-n3c(=O)n(Cc4cccc(O[C@H](C)C(=O)O)c4)c4cc(C(F)(F)F)ccc43)noc2c1.

What is the InChIKey of (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?

The InChIKey is ADQUKNFCICZRTP-CQSZACIVSA-N. The full InChI is InChI=1S/C26H20F3N3O6/c1-14(24(33)34)37-18-5-3-4-15(10-18)13-31-21-11-16(26(27,28)29)6-9-20(21)32(25(31)35)23-19-8-7-17(36-2)12-22(19)38-30-23/h3-12,14H,13H2,1-2H3,(H,33,34)/t14-/m1/s1.

What are the key properties of (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid?

(2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 527.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-oxo-6-(trifluoromethyl)benzimidazol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 56926098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).