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

C32H44FN3O3S — CID 69020767

IUPAC[4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
SMILESCOC(=O)OC1(CCSC)N=CN(CCc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C32H44FN3O3S/c1-35(2)30(27-11-8-12-28(33)22-27)26-15-13-25(14-16-26)21-29-32(18-20-40-4,39-31(37)38-3)34-23-36(29)19-17-24-9-6-5-7-10-24/h5-12,22-23,25-26,29-30H,13-21H2,1-4H3
InChIKeyFARVZLGWKCVQTI-UHFFFAOYSA-N
MW569.79 g/mol
LogP6.81
Rot. Bonds12

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

[4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate (PubChem CID 69020767) has the molecular formula C32H44FN3O3S and a molecular weight of 569.79 g/mol. Its IUPAC name is [4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate.

Molecular Properties

Compound Name[4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
PubChem CID69020767
Molecular FormulaC32H44FN3O3S
Molecular Weight569.79 g/mol
Exact Mass569.31
IUPAC Name[4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate
SMILESCOC(=O)OC1(CCSC)N=CN(CCc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C32H44FN3O3S/c1-35(2)30(27-11-8-12-28(33)22-27)26-15-13-25(14-16-26)21-29-32(18-20-40-4,39-31(37)38-3)34-23-36(29)19-17-24-9-6-5-7-10-24/h5-12,22-23,25-26,29-30H,13-21H2,1-4H3
InChIKeyFARVZLGWKCVQTI-UHFFFAOYSA-N
XLogP6.81
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate?
The IUPAC name of [4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate (CID 69020767) is [4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate.
What is the SMILES notation for [4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate?
The canonical SMILES for [4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate is COC(=O)OC1(CCSC)N=CN(CCc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of [4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate?
The InChIKey is FARVZLGWKCVQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O3S/c1-35(2)30(27-11-8-12-28(33)22-27)26-15-13-25(14-16-26)21-29-32(18-20-40-4,39-31(37)38-3)34-23-36(29)19-17-24-9-6-5-7-10-24/h5-12,22-23,25-26,29-30H,13-21H2,1-4H3.
What are the key properties of [4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate?
[4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate has a molecular weight of 569.79 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-(2-methylsulfanylethyl)-3-(2-phenylethyl)-4H-imidazol-5-yl] methyl carbonate is sourced from PubChem (CID 69020767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).