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

C31H27Cl2F2N5O4S — CID 59923559

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

(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one (PubChem CID 59923559) has the molecular formula C31H27Cl2F2N5O4S and a molecular weight of 674.56 g/mol. Its IUPAC name is (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)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-(3,5-difluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
• PubChem CID: 59923559
• Molecular Formula: C31H27Cl2F2N5O4S
• Molecular Weight: 674.56 g/mol
• Exact Mass: 673.11
• IUPAC Name: (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
• SMILES: CC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(-c4cc(F)cc(F)c4)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
• InChI: InChI=1S/C31H27Cl2F2N5O4S/c1-19(41)37-7-9-38(10-8-37)45(43,44)28-18-36-30-39(27-14-23(32)13-24(33)15-27)29(42)31(2,40(28)30)17-20-3-5-21(6-4-20)22-11-25(34)16-26(35)12-22/h3-6,11-16,18H,7-10,17H2,1-2H3/t31-/m1/s1
• InChIKey: GMTVFONQJNVTOE-WJOKGBTCSA-N
• XLogP: 5.62
• TPSA: 95.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.56
LogP ≤ 5	5.62
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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one (CID 59923559) is (5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)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-(3,5-difluorophenyl)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-(3,5-difluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one is CC(=O)N1CCN(S(=O)(=O)c2cnc3n2[C@](C)(Cc2ccc(-c4cc(F)cc(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-(3,5-difluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

The InChIKey is GMTVFONQJNVTOE-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H27Cl2F2N5O4S/c1-19(41)37-7-9-38(10-8-37)45(43,44)28-18-36-30-39(27-14-23(32)13-24(33)15-27)29(42)31(2,40(28)30)17-20-3-5-21(6-4-20)22-11-25(34)16-26(35)12-22/h3-6,11-16,18H,7-10,17H2,1-2H3/t31-/m1/s1.

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

(5R)-3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one has a molecular weight of 674.56 g/mol, XLogP of 5.62, 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-(3,5-difluorophenyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 59923559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).