3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid

C38H34F3N5O3 — CID 56588053

About 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid

3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 56588053) has the molecular formula C38H34F3N5O3 and a molecular weight of 665.72 g/mol. Its IUPAC name is 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 56588053
• Molecular Formula: C38H34F3N5O3
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.26
• IUPAC Name: 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5cc(-c6ccccc6)[nH]c5=O)CC4)cc3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C36H33N5O.C2HF3O2/c1-25-9-8-14-31-33(25)39-35(34(37-31)28-12-6-3-7-13-28)29-17-15-26(16-18-29)23-40-21-19-30(20-22-40)41-24-32(38-36(41)42)27-10-4-2-5-11-27;3-2(4,5)1(6)7/h2-18,24,30H,19-23H2,1H3,(H,38,42);(H,6,7)
• InChIKey: ARNSFXFJNDKISF-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid (CID 56588053) is 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid is Cc1cccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5cc(-c6ccccc6)[nH]c5=O)CC4)cc3)nc12.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is ARNSFXFJNDKISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O.C2HF3O2/c1-25-9-8-14-31-33(25)39-35(34(37-31)28-12-6-3-7-13-28)29-17-15-26(16-18-29)23-40-21-19-30(20-22-40)41-24-32(38-36(41)42)27-10-4-2-5-11-27;3-2(4,5)1(6)7/h2-18,24,30H,19-23H2,1H3,(H,38,42);(H,6,7).

What are the key properties of 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid?

3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 665.72 g/mol, XLogP of 7.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56588053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).