[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride

C36H45Cl3N4O3 — CID 11556630

About [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride

[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride (PubChem CID 11556630) has the molecular formula C36H45Cl3N4O3 and a molecular weight of 688.14 g/mol. Its IUPAC name is [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride
• PubChem CID: 11556630
• Molecular Formula: C36H45Cl3N4O3
• Molecular Weight: 688.14 g/mol
• Exact Mass: 686.26
• IUPAC Name: [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(C)(C)O)CC1.Cl
• InChI: InChI=1S/C36H44Cl2N4O3.ClH/c1-7-45-30-22-26(35(2,3)4)12-17-29(30)33-39-31(24-8-13-27(37)14-9-24)32(25-10-15-28(38)16-11-25)42(33)34(43)41-20-18-40(19-21-41)23-36(5,6)44;/h8-17,22,31-32,44H,7,18-21,23H2,1-6H3;1H/t31-,32+;/m0./s1
• InChIKey: DHZBXRWVVZUXRY-XJEPUKKESA-N
• XLogP: 8.16
• TPSA: 68.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.14
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride?

The IUPAC name of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride (CID 11556630) is [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride.

What is the SMILES notation for [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride?

The canonical SMILES for [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(C)(C)O)CC1.Cl.

What is the InChIKey of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride?

The InChIKey is DHZBXRWVVZUXRY-XJEPUKKESA-N. The full InChI is InChI=1S/C36H44Cl2N4O3.ClH/c1-7-45-30-22-26(35(2,3)4)12-17-29(30)33-39-31(24-8-13-27(37)14-9-24)32(25-10-15-28(38)16-11-25)42(33)34(43)41-20-18-40(19-21-41)23-36(5,6)44;/h8-17,22,31-32,44H,7,18-21,23H2,1-6H3;1H/t31-,32+;/m0./s1.

What are the key properties of [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride?

[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride has a molecular weight of 688.14 g/mol, XLogP of 8.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 11556630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).