1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid

C31H26Cl2F2N4O5S — CID 18337810

About 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid

1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid (PubChem CID 18337810) has the molecular formula C31H26Cl2F2N4O5S and a molecular weight of 675.54 g/mol. Its IUPAC name is 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid
• PubChem CID: 18337810
• Molecular Formula: C31H26Cl2F2N4O5S
• Molecular Weight: 675.54 g/mol
• Exact Mass: 674.10
• IUPAC Name: 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid
• SMILES: CC1(Cc2ccc(-c3cc(F)cc(F)c3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(C(=O)O)CC3)n21
• InChI: InChI=1S/C31H26Cl2F2N4O5S/c1-31(16-18-2-4-19(5-3-18)21-10-24(34)15-25(35)11-21)29(42)38(26-13-22(32)12-23(33)14-26)30-36-17-27(39(30)31)45(43,44)37-8-6-20(7-9-37)28(40)41/h2-5,10-15,17,20H,6-9,16H2,1H3,(H,40,41)
• InChIKey: VZUDNZLWNAWOQF-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 112.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid?

The IUPAC name of 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid (CID 18337810) is 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid.

What is the SMILES notation for 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid?

The canonical SMILES for 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid is CC1(Cc2ccc(-c3cc(F)cc(F)c3)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(S(=O)(=O)N3CCC(C(=O)O)CC3)n21.

What is the InChIKey of 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid?

The InChIKey is VZUDNZLWNAWOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2F2N4O5S/c1-31(16-18-2-4-19(5-3-18)21-10-24(34)15-25(35)11-21)29(42)38(26-13-22(32)12-23(33)14-26)30-36-17-27(39(30)31)45(43,44)37-8-6-20(7-9-37)28(40)41/h2-5,10-15,17,20H,6-9,16H2,1H3,(H,40,41).

What are the key properties of 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid?

1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid has a molecular weight of 675.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,5-dichlorophenyl)-5-[[4-(3,5-difluorophenyl)phenyl]methyl]-5-methyl-6-oxoimidazo[1,2-a]imidazol-3-yl]sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 18337810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).