4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

C36H43Cl2N5O3 — CID 58894226

IUPAC4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C36H43Cl2N5O3/c1-8-46-30-23-26(35(2,3)4)13-18-29(30)32-39-36(5,25-11-16-28(38)17-12-25)31(24-9-14-27(37)15-10-24)43(32)34(45)42-21-19-41(20-22-42)33(44)40(6)7/h9-18,23,31H,8,19-22H2,1-7H3/t31-,36+/m1/s1
InChIKeyNKPJAIXBKZDZPA-PJTQZDKOSA-N
MW664.68 g/mol
LogP7.83
Rot. Bonds5

About 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 58894226) has the molecular formula C36H43Cl2N5O3 and a molecular weight of 664.68 g/mol. Its IUPAC name is 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID58894226
Molecular FormulaC36H43Cl2N5O3
Molecular Weight664.68 g/mol
Exact Mass663.27
IUPAC Name4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C36H43Cl2N5O3/c1-8-46-30-23-26(35(2,3)4)13-18-29(30)32-39-36(5,25-11-16-28(38)17-12-25)31(24-9-14-27(37)15-10-24)43(32)34(45)42-21-19-41(20-22-42)33(44)40(6)7/h9-18,23,31H,8,19-22H2,1-7H3/t31-,36+/m1/s1
InChIKeyNKPJAIXBKZDZPA-PJTQZDKOSA-N
XLogP7.83
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.68
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

1-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperidine-4-carboxylic acid
CID 142761305
[4-[(4S,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91553103
[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 139445339
[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazol-1-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 11721745
[(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
1-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 11707473
2-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]acetaldehyde;hydrochloride
CID 87236419
methyl 2-[[4-[2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]methyl]benzoate
CID 162371540
3-[4-[(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]propanamide
CID 175709693
1-[4-[4,5-bis(4-chlorophenyl)-2-[2-ethoxy-4-(trifluoromethyl)phenyl]-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-2-chloroethanone
CID 86595529
[4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
CID 68684091
[(4S,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-5-methyl-4H-imidazol-3-yl]-piperazin-1-ylmethanone
CID 90781721

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (CID 58894226) is 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)N(C)C)CC1.
What is the InChIKey of 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is NKPJAIXBKZDZPA-PJTQZDKOSA-N. The full InChI is InChI=1S/C36H43Cl2N5O3/c1-8-46-30-23-26(35(2,3)4)13-18-29(30)32-39-36(5,25-11-16-28(38)17-12-25)31(24-9-14-27(37)15-10-24)43(32)34(45)42-21-19-41(20-22-42)33(44)40(6)7/h9-18,23,31H,8,19-22H2,1-7H3/t31-,36+/m1/s1.
What are the key properties of 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 664.68 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 58894226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).