2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

C40H49Cl2N5O4 — CID 50878542

About 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 50878542) has the molecular formula C40H49Cl2N5O4 and a molecular weight of 734.77 g/mol. Its IUPAC name is 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
• PubChem CID: 50878542
• Molecular Formula: C40H49Cl2N5O4
• Molecular Weight: 734.77 g/mol
• Exact Mass: 733.32
• IUPAC Name: 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
• SMILES: CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
• InChI: InChI=1S/C40H49Cl2N5O4/c1-7-51-34-26-30(38(2,3)4)12-17-33(34)36-43-39(5,28-8-13-31(41)14-9-28)40(6,29-10-15-32(42)16-11-29)47(36)37(49)46-20-18-44(19-21-46)27-35(48)45-22-24-50-25-23-45/h8-17,26H,7,18-25,27H2,1-6H3/t39-,40+/m1/s1
• InChIKey: DJZBZZRLUQDRII-PVXQIPPMSA-N
• XLogP: 7.18
• TPSA: 77.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.77
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 50878542) is 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is CCOc1cc(C(C)(C)C)ccc1C1=N[C@](C)(c2ccc(Cl)cc2)[C@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1.

What is the InChIKey of 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

The InChIKey is DJZBZZRLUQDRII-PVXQIPPMSA-N. The full InChI is InChI=1S/C40H49Cl2N5O4/c1-7-51-34-26-30(38(2,3)4)12-17-33(34)36-43-39(5,28-8-13-31(41)14-9-28)40(6,29-10-15-32(42)16-11-29)47(36)37(49)46-20-18-44(19-21-46)27-35(48)45-22-24-50-25-23-45/h8-17,26H,7,18-25,27H2,1-6H3/t39-,40+/m1/s1.

What are the key properties of 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?

2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 734.77 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 50878542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).