[(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate

C24H17F6N3O6S — CID 90831771

About [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate

[(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate (PubChem CID 90831771) has the molecular formula C24H17F6N3O6S and a molecular weight of 589.47 g/mol. Its IUPAC name is [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate
• PubChem CID: 90831771
• Molecular Formula: C24H17F6N3O6S
• Molecular Weight: 589.47 g/mol
• Exact Mass: 589.07
• IUPAC Name: [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate
• SMILES: C[C@@H](OC(=O)C(F)(F)F)c1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc2ccccc12
• InChI: InChI=1S/C24H17F6N3O6S/c1-13(39-21(35)23(25,26)27)19-20(34)33(15-6-8-16(9-7-15)40(37,38)24(28,29)30)22(36)32(19)12-14-10-11-31-18-5-3-2-4-17(14)18/h2-11,13,34H,12H2,1H3/t13-/m1/s1
• InChIKey: IIUFMAHEUJDVBY-CYBMUJFWSA-N
• XLogP: 4.40
• TPSA: 120.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.47
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate (CID 90831771) is [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate is C[C@@H](OC(=O)C(F)(F)F)c1c(O)n(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c(=O)n1Cc1ccnc2ccccc12.

What is the InChIKey of [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate?

The InChIKey is IIUFMAHEUJDVBY-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H17F6N3O6S/c1-13(39-21(35)23(25,26)27)19-20(34)33(15-6-8-16(9-7-15)40(37,38)24(28,29)30)22(36)32(19)12-14-10-11-31-18-5-3-2-4-17(14)18/h2-11,13,34H,12H2,1H3/t13-/m1/s1.

What are the key properties of [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate?

[(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate has a molecular weight of 589.47 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[5-hydroxy-2-oxo-3-(quinolin-4-ylmethyl)-1-[4-(trifluoromethylsulfonyl)phenyl]imidazol-4-yl]ethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90831771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).