[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

C38H44Cl2N4O4 — CID 91553103

IUPAC[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
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C38H44Cl2N4O4/c1-6-47-32-24-27(37(2,3)4)13-18-30(32)34-41-38(5,26-11-16-29(40)17-12-26)33(25-9-14-28(39)15-10-25)44(34)36(46)43-21-19-42(20-22-43)35(45)31-8-7-23-48-31/h9-18,24,31,33H,6-8,19-23H2,1-5H3/t31?,33-,38-/m0/s1
InChIKeyNUDUYMHWBZIBIE-SYWVEGQNSA-N
MW691.70 g/mol
LogP7.85
Rot. Bonds6

About [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

[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 (PubChem CID 91553103) has the molecular formula C38H44Cl2N4O4 and a molecular weight of 691.70 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID91553103
Molecular FormulaC38H44Cl2N4O4
Molecular Weight691.70 g/mol
Exact Mass690.27
IUPAC Name[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
SMILESCCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C38H44Cl2N4O4/c1-6-47-32-24-27(37(2,3)4)13-18-30(32)34-41-38(5,26-11-16-29(40)17-12-26)33(25-9-14-28(39)15-10-25)44(34)36(46)43-21-19-42(20-22-43)35(45)31-8-7-23-48-31/h9-18,24,31,33H,6-8,19-23H2,1-5H3/t31?,33-,38-/m0/s1
InChIKeyNUDUYMHWBZIBIE-SYWVEGQNSA-N
XLogP7.85
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.70
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [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 with MolForge

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Related Compounds

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
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
[(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-[(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
3-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-5-methyl-4H-imidazole
CID 154254571
[4-[(4S,5R)-2-[4-tert-butyl-2-(2,2,2-trifluoroethoxy)phenyl]-4,5-bis(4-chlorophenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 11693477
(5R)-5-(4-chlorophenyl)-5-methyl-3-[[4-[(2S)-oxolane-2-carbonyl]piperazin-1-ium-1-yl]methyl]imidazolidine-2,4-dione
CID 8008885
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-[(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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@H](c2ccc(Cl)cc2)N1C(=O)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of [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?
The InChIKey is NUDUYMHWBZIBIE-SYWVEGQNSA-N. The full InChI is InChI=1S/C38H44Cl2N4O4/c1-6-47-32-24-27(37(2,3)4)13-18-30(32)34-41-38(5,26-11-16-29(40)17-12-26)33(25-9-14-28(39)15-10-25)44(34)36(46)43-21-19-42(20-22-43)35(45)31-8-7-23-48-31/h9-18,24,31,33H,6-8,19-23H2,1-5H3/t31?,33-,38-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 691.70 g/mol, XLogP of 7.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 91553103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).