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

C36H44FN3O3S — CID 69023330

IUPAC[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
SMILESCOC(=O)OC1(CSCc2ccccc2)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C36H44FN3O3S/c1-39(2)34(31-15-10-16-32(37)22-31)30-19-17-27(18-20-30)21-33-36(43-35(41)42-3,25-44-24-29-13-8-5-9-14-29)38-26-40(33)23-28-11-6-4-7-12-28/h4-16,22,26-27,30,33-34H,17-21,23-25H2,1-3H3
InChIKeyXHHARAKSHRQSRZ-UHFFFAOYSA-N
MW617.83 g/mol
LogP7.95
Rot. Bonds12

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

[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate (PubChem CID 69023330) has the molecular formula C36H44FN3O3S and a molecular weight of 617.83 g/mol. Its IUPAC name is [3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate.

Molecular Properties

Compound Name[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
PubChem CID69023330
Molecular FormulaC36H44FN3O3S
Molecular Weight617.83 g/mol
Exact Mass617.31
IUPAC Name[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
SMILESCOC(=O)OC1(CSCc2ccccc2)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C36H44FN3O3S/c1-39(2)34(31-15-10-16-32(37)22-31)30-19-17-27(18-20-30)21-33-36(43-35(41)42-3,25-44-24-29-13-8-5-9-14-29)38-26-40(33)23-28-11-6-4-7-12-28/h4-16,22,26-27,30,33-34H,17-21,23-25H2,1-3H3
InChIKeyXHHARAKSHRQSRZ-UHFFFAOYSA-N
XLogP7.95
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate
CID 69020030
[5-(benzylsulfanylmethyl)-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
CID 69021887
[4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
CID 69020767
methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
CID 23629774
3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazole-5-carboxylic acid
CID 151826432
[3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-(methylsulfanylmethyl)-4H-imidazol-5-yl] methyl carbonate
CID 69024666
methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
CID 68705294
[3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-cyclohexyl-4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazol-5-yl] methyl carbonate
CID 87729094
methyl 4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-3-(1-phenylethyl)-5-propyl-4H-imidazole-5-carboxylate
CID 172833828
N-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 67357717
[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-methyl-4H-imidazol-5-yl] methyl carbonate;[3-benzyl-4-[[4-[1-(dimethylamino)-3-phenylpropyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-4H-imidazol-5-yl] methyl carbonate
CID 87745058
[5-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate;[5-[(4-chlorophenyl)methyl]-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-3-propyl-4H-imidazol-5-yl] methyl carbonate
CID 87744510

Frequently Asked Questions

What is the IUPAC name of [3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate?
The IUPAC name of [3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate (CID 69023330) is [3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate.
What is the SMILES notation for [3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate?
The canonical SMILES for [3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate is COC(=O)OC1(CSCc2ccccc2)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of [3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate?
The InChIKey is XHHARAKSHRQSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN3O3S/c1-39(2)34(31-15-10-16-32(37)22-31)30-19-17-27(18-20-30)21-33-36(43-35(41)42-3,25-44-24-29-13-8-5-9-14-29)38-26-40(33)23-28-11-6-4-7-12-28/h4-16,22,26-27,30,33-34H,17-21,23-25H2,1-3H3.
What are the key properties of [3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate?
[3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate has a molecular weight of 617.83 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzyl-5-(benzylsulfanylmethyl)-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazol-5-yl] methyl carbonate is sourced from PubChem (CID 69023330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).