1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one

C23H21FN8O2 — CID 54527851

About 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one

1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one (PubChem CID 54527851) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one
• PubChem CID: 54527851
• Molecular Formula: C23H21FN8O2
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.18
• IUPAC Name: 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one
• SMILES: C[C@@H](n1ccn(-c2ccc(-n3nccn3)cc2)c1=O)[C@](O)(Cn1ccnn1)c1ccccc1F
• InChI: InChI=1S/C23H21FN8O2/c1-17(23(34,16-29-13-12-25-28-29)20-4-2-3-5-21(20)24)30-14-15-31(22(30)33)18-6-8-19(9-7-18)32-26-10-11-27-32/h2-15,17,34H,16H2,1H3/t17-,23-/m1/s1
• InChIKey: YUJIBNZHYOUNHK-UZUQRXQVSA-N
• XLogP: 2.10
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one?

The IUPAC name of 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one (CID 54527851) is 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one.

What is the SMILES notation for 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one?

The canonical SMILES for 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one is C[C@@H](n1ccn(-c2ccc(-n3nccn3)cc2)c1=O)[C@](O)(Cn1ccnn1)c1ccccc1F.

What is the InChIKey of 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one?

The InChIKey is YUJIBNZHYOUNHK-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-17(23(34,16-29-13-12-25-28-29)20-4-2-3-5-21(20)24)30-14-15-31(22(30)33)18-6-8-19(9-7-18)32-26-10-11-27-32/h2-15,17,34H,16H2,1H3/t17-,23-/m1/s1.

What are the key properties of 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one?

1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one has a molecular weight of 460.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R)-3-(2-fluorophenyl)-3-hydroxy-4-(triazol-1-yl)butan-2-yl]-3-[4-(triazol-2-yl)phenyl]imidazol-2-one is sourced from PubChem (CID 54527851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).