1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea

C36H42Cl3N5O5S — CID 123538874

About 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea

1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea (PubChem CID 123538874) has the molecular formula C36H42Cl3N5O5S and a molecular weight of 763.19 g/mol. Its IUPAC name is 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea
• PubChem CID: 123538874
• Molecular Formula: C36H42Cl3N5O5S
• Molecular Weight: 763.19 g/mol
• Exact Mass: 761.20
• IUPAC Name: 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea
• SMILES: CCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(NC(=O)NC(C)C)CC1
• InChI: InChI=1S/C36H42Cl3N5O5S/c1-7-49-30-21-29(39)31(50(6,47)48)20-28(30)32-42-35(4,23-8-12-25(37)13-9-23)36(5,24-10-14-26(38)15-11-24)44(32)34(46)43-18-16-27(17-19-43)41-33(45)40-22(2)3/h8-15,20-22,27H,7,16-19H2,1-6H3,(H2,40,41,45)
• InChIKey: DOYQZUVBVCNKMX-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 120.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.19
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea?

The IUPAC name of 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea (CID 123538874) is 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea is CCOc1cc(Cl)c(S(C)(=O)=O)cc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(NC(=O)NC(C)C)CC1.

What is the InChIKey of 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea?

The InChIKey is DOYQZUVBVCNKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42Cl3N5O5S/c1-7-49-30-21-29(39)31(50(6,47)48)20-28(30)32-42-35(4,23-8-12-25(37)13-9-23)36(5,24-10-14-26(38)15-11-24)44(32)34(46)43-18-16-27(17-19-43)41-33(45)40-22(2)3/h8-15,20-22,27H,7,16-19H2,1-6H3,(H2,40,41,45).

What are the key properties of 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea?

1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea has a molecular weight of 763.19 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-(4-chloro-2-ethoxy-5-methylsulfonylphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]-3-propan-2-ylurea is sourced from PubChem (CID 123538874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).