[5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate

C36H44FN3O3S — CID 69021887

About [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate

[5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate (PubChem CID 69021887) has the molecular formula C36H44FN3O3S and a molecular weight of 617.83 g/mol. Its IUPAC name is [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate.

Molecular Properties

• Compound Name: [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
• PubChem CID: 69021887
• Molecular Formula: C36H44FN3O3S
• Molecular Weight: 617.83 g/mol
• Exact Mass: 617.31
• IUPAC Name: [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
• SMILES: COC(=O)OC1(CSCc2ccccc2)N=CN(CCc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
• InChI: InChI=1S/C36H44FN3O3S/c1-39(2)33(31-15-10-16-32(37)23-31)29-17-19-30(20-18-29)34-36(43-35(41)42-3,25-44-24-28-13-8-5-9-14-28)38-26-40(34)22-21-27-11-6-4-7-12-27/h4-16,23,26,29-30,33-34H,17-22,24-25H2,1-3H3
• InChIKey: MCDUGEOPSDIOAF-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 54.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.83
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate?

The IUPAC name of [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate (CID 69021887) is [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate.

What is the SMILES notation for [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate?

The canonical SMILES for [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate is COC(=O)OC1(CSCc2ccccc2)N=CN(CCc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.

What is the InChIKey of [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate?

The InChIKey is MCDUGEOPSDIOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN3O3S/c1-39(2)33(31-15-10-16-32(37)23-31)29-17-19-30(20-18-29)34-36(43-35(41)42-3,25-44-24-28-13-8-5-9-14-28)38-26-40(34)22-21-27-11-6-4-7-12-27/h4-16,23,26,29-30,33-34H,17-22,24-25H2,1-3H3.

What are the key properties of [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate?

[5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate has a molecular weight of 617.83 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate is sourced from PubChem (CID 69021887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).