[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

C37H44Cl2N4O4S — CID 58894286

About [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (PubChem CID 58894286) has the molecular formula C37H44Cl2N4O4S and a molecular weight of 711.76 g/mol. Its IUPAC name is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• PubChem CID: 58894286
• Molecular Formula: C37H44Cl2N4O4S
• Molecular Weight: 711.76 g/mol
• Exact Mass: 710.25
• IUPAC Name: [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• SMILES: CCOc1ccc(C2CC2)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
• InChI: InChI=1S/C37H44Cl2N4O4S/c1-5-47-33-18-9-27(26-7-8-26)25-32(33)34-40-36(2,28-10-14-30(38)15-11-28)37(3,29-12-16-31(39)17-13-29)43(34)35(44)42-22-20-41(21-23-42)19-6-24-48(4,45)46/h9-18,25-26H,5-8,19-24H2,1-4H3/t36-,37+/m0/s1
• InChIKey: QMOBJXLRAIQHRK-PQQNNWGCSA-N
• XLogP: 7.33
• TPSA: 82.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.76
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The IUPAC name of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone (CID 58894286) is [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The canonical SMILES for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is CCOc1ccc(C2CC2)cc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1.

What is the InChIKey of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

The InChIKey is QMOBJXLRAIQHRK-PQQNNWGCSA-N. The full InChI is InChI=1S/C37H44Cl2N4O4S/c1-5-47-33-18-9-27(26-7-8-26)25-32(33)34-40-36(2,28-10-14-30(38)15-11-28)37(3,29-12-16-31(39)17-13-29)43(34)35(44)42-22-20-41(21-23-42)19-6-24-48(4,45)46/h9-18,25-26H,5-8,19-24H2,1-4H3/t36-,37+/m0/s1.

What are the key properties of [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone?

[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone has a molecular weight of 711.76 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-4,5-bis(4-chlorophenyl)-2-(5-cyclopropyl-2-ethoxyphenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58894286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).