[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C34H41Cl2N5O4S — CID 25262287

About [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 25262287) has the molecular formula C34H41Cl2N5O4S and a molecular weight of 686.71 g/mol. Its IUPAC name is [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• PubChem CID: 25262287
• Molecular Formula: C34H41Cl2N5O4S
• Molecular Weight: 686.71 g/mol
• Exact Mass: 685.23
• IUPAC Name: [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C34H41Cl2N5O4S/c1-8-45-28-21-29(32(2,3)4)37-22-27(28)30-38-33(5,23-9-13-25(35)14-10-23)34(6,24-11-15-26(36)16-12-24)41(30)31(42)39-17-19-40(20-18-39)46(7,43)44/h9-16,21-22H,8,17-20H2,1-7H3/t33-,34+/m0/s1
• InChIKey: JWIIQNITXFLZEH-SZAHLOSFSA-N
• XLogP: 6.67
• TPSA: 95.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.71
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The IUPAC name of [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 25262287) is [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

What is the SMILES notation for [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The canonical SMILES for [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The InChIKey is JWIIQNITXFLZEH-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H41Cl2N5O4S/c1-8-45-28-21-29(32(2,3)4)37-22-27(28)30-38-33(5,23-9-13-25(35)14-10-23)34(6,24-11-15-26(36)16-12-24)41(30)31(42)39-17-19-40(20-18-39)46(7,43)44/h9-16,21-22H,8,17-20H2,1-7H3/t33-,34+/m0/s1.

What are the key properties of [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 686.71 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 25262287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).