1-[(4R,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazine

• ChemBase ID: 3764
• Molecular Formular: C30H32Cl2N4O3
• Molecular Mass: 567.50608
• Monoisotopic Mass: 566.18514626
• SMILES: COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@H](N1C(=O)N1CCNCC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(c(c1)OC(C)C)C1=N[C@@H]([C@H](N1C(=O)N1CCNCC1)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28-/m1/s1
• InChIKey: ZXIPEZDMQNYFOO-VSGBNLITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4R,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazine
• IUPAC Traditional name: 1-[(4R,5R)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazine
• Synonyms: Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone

Database IDs

• PubChem SID: 160967202; 46505482
• PubChem CID: 46936901

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.634821
• LogD (pH = 7.4): 5.355503
• Log P: 5.9134717
• Molar Refractivity: 154.0783 cm^3
• Polarizability: 59.821724 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.19
• LOG S: -5.78
• Solubility (Water): 9.43e-04 g/l

DETAILS

DrugBank - DB04144

Drug information: experimental