(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one

C31H28Cl2FN5O4S — CID 59923675

About (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one

(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one (PubChem CID 59923675) has the molecular formula C31H28Cl2FN5O4S and a molecular weight of 656.57 g/mol. Its IUPAC name is (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

• Compound Name: (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
• PubChem CID: 59923675
• Molecular Formula: C31H28Cl2FN5O4S
• Molecular Weight: 656.57 g/mol
• Exact Mass: 655.12
• IUPAC Name: (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
• SMILES: CC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(-c4cccc(F)c4)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
• InChI: InChI=1S/C31H28Cl2FN5O4S/c1-20(40)36-10-12-37(13-11-36)44(42,43)28-19-35-30-38(27-16-24(32)15-25(33)17-27)29(41)31(2,39(28)30)18-21-6-8-22(9-7-21)23-4-3-5-26(34)14-23/h3-9,14-17,19H,10-13,18H2,1-2H3/t31-/m1/s1
• InChIKey: PGYPJQRSHCYILQ-WJOKGBTCSA-N
• XLogP: 5.49
• TPSA: 95.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.57
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

The IUPAC name of (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one (CID 59923675) is (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one.

What is the SMILES notation for (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

The canonical SMILES for (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one is CC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(-c4cccc(F)c4)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1.

What is the InChIKey of (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

The InChIKey is PGYPJQRSHCYILQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H28Cl2FN5O4S/c1-20(40)36-10-12-37(13-11-36)44(42,43)28-19-35-30-38(27-16-24(32)15-25(33)17-27)29(41)31(2,39(28)30)18-21-6-8-22(9-7-21)23-4-3-5-26(34)14-23/h3-9,14-17,19H,10-13,18H2,1-2H3/t31-/m1/s1.

What are the key properties of (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one has a molecular weight of 656.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3-fluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 59923675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).