2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one

C99H112Cl6N16O13S2 — CID 162256354

About 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one (PubChem CID 162256354) has the molecular formula C99H112Cl6N16O13S2 and a molecular weight of 2010.94 g/mol. Its IUPAC name is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one.

Molecular Properties

• Compound Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one
• PubChem CID: 162256354
• Molecular Formula: C99H112Cl6N16O13S2
• Molecular Weight: 2010.94 g/mol
• Exact Mass: 2006.62
• IUPAC Name: 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one
• SMILES: CCOc1cc(S(=O)(=O)N2CCCC2)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(N)=O)CC1.CCOc1ccsc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(CCOC)CCOC)CC1.CCOc1nc(C(C)(C)C)ncc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCCC(=O)C1
• InChI: InChI=1S/C34H38Cl2N6O5S.C34H41Cl2N5O5S.C31H33Cl2N5O3/c1-2-47-29-21-27(48(45,46)41-15-3-4-16-41)13-14-28(29)33-38-31(23-5-9-25(35)10-6-23)32(24-7-11-26(36)12-8-24)42(33)34(44)40-19-17-39(18-20-40)22-30(37)43;1-4-46-28-13-22-47-32(28)33-37-30(24-5-9-26(35)10-6-24)31(25-7-11-27(36)12-8-25)41(33)34(43)40-16-14-38(15-17-40)23-29(42)39(18-20-44-2)19-21-45-3;1-5-41-28-24(17-34-29(36-28)31(2,3)4)27-35-25(19-8-12-21(32)13-9-19)26(20-10-14-22(33)15-11-20)38(27)30(40)37-16-6-7-23(39)18-37/h5-14,21,31-32H,2-4,15-20,22H2,1H3,(H2,37,43);5-13,22,30-31H,4,14-21,23H2,1-3H3;8-15,17,25-26H,5-7,16,18H2,1-4H3/t31-,32+;30-,31+;25-,26+/m000/s1
• InChIKey: ZYQKJXCJMOQDKD-KIHDYHSHSA-N
• XLogP: 17.61
• TPSA: 303.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 27
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.94
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one?

The IUPAC name of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one (CID 162256354) is 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one.

What is the SMILES notation for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one?

The canonical SMILES for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one is CCOc1cc(S(=O)(=O)N2CCCC2)ccc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(N)=O)CC1.CCOc1ccsc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N(CCOC)CCOC)CC1.CCOc1nc(C(C)(C)C)ncc1C1=N[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCCC(=O)C1.

What is the InChIKey of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one?

The InChIKey is ZYQKJXCJMOQDKD-KIHDYHSHSA-N. The full InChI is InChI=1S/C34H38Cl2N6O5S.C34H41Cl2N5O5S.C31H33Cl2N5O3/c1-2-47-29-21-27(48(45,46)41-15-3-4-16-41)13-14-28(29)33-38-31(23-5-9-25(35)10-6-23)32(24-7-11-26(36)12-8-24)42(33)34(44)40-19-17-39(18-20-40)22-30(37)43;1-4-46-28-13-22-47-32(28)33-37-30(24-5-9-26(35)10-6-24)31(25-7-11-27(36)12-8-25)41(33)34(43)40-16-14-38(15-17-40)23-29(42)39(18-20-44-2)19-21-45-3;1-5-41-28-24(17-34-29(36-28)31(2,3)4)27-35-25(19-8-12-21(32)13-9-19)26(20-10-14-22(33)15-11-20)38(27)30(40)37-16-6-7-23(39)18-37/h5-14,21,31-32H,2-4,15-20,22H2,1H3,(H2,37,43);5-13,22,30-31H,4,14-21,23H2,1-3H3;8-15,17,25-26H,5-7,16,18H2,1-4H3/t31-,32+;30-,31+;25-,26+/m000/s1.

What are the key properties of 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one?

2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one has a molecular weight of 2010.94 g/mol, XLogP of 17.61, 27 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(2-ethoxy-4-pyrrolidin-1-ylsulfonylphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetamide;2-[4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(3-ethoxythiophen-2-yl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-N,N-bis(2-methoxyethyl)acetamide;1-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperidin-3-one is sourced from PubChem (CID 162256354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).