(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide

C26H23F3N4O4S — CID 54580565

About (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide (PubChem CID 54580565) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide.

Molecular Properties

• Compound Name: (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide
• PubChem CID: 54580565
• Molecular Formula: C26H23F3N4O4S
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.14
• IUPAC Name: (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide
• SMILES: O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1
• InChI: InChI=1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/m1/s1
• InChIKey: WUYPHGYWSOTGQB-FGZHOGPDSA-N
• XLogP: 3.05
• TPSA: 107.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide?

The IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide (CID 54580565) is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide.

What is the SMILES notation for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide?

The canonical SMILES for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide is O=C(NCc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1)[C@H](O)[C@@H](O)C(=O)N1Cc2ccccc2C1.

What is the InChIKey of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide?

The InChIKey is WUYPHGYWSOTGQB-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c27-26(28,29)25-31-19-7-3-4-8-20(19)33(25)14-18-10-9-17(38-18)11-30-23(36)21(34)22(35)24(37)32-12-15-5-1-2-6-16(15)13-32/h1-10,21-22,34-35H,11-14H2,(H,30,36)/t21-,22-/m1/s1.

What are the key properties of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide?

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide has a molecular weight of 544.56 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide is sourced from PubChem (CID 54580565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).