methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate

C32H44FN3O2S — CID 23629736

IUPACmethyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CSCc2ccccc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C32H44FN3O2S/c1-5-6-19-36-23-34-32(31(37)38-4,22-39-21-24-11-8-7-9-12-24)30(36)26-17-15-25(16-18-26)29(35(2)3)27-13-10-14-28(33)20-27/h7-14,20,23,25-26,29-30H,5-6,15-19,21-22H2,1-4H3
InChIKeyAVXBEDJIZLNNCL-UHFFFAOYSA-N
MW553.79 g/mol
LogP6.59
Rot. Bonds12

About methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate

methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (PubChem CID 23629736) has the molecular formula C32H44FN3O2S and a molecular weight of 553.79 g/mol. Its IUPAC name is methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
PubChem CID23629736
Molecular FormulaC32H44FN3O2S
Molecular Weight553.79 g/mol
Exact Mass553.31
IUPAC Namemethyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CSCc2ccccc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C32H44FN3O2S/c1-5-6-19-36-23-34-32(31(37)38-4,22-39-21-24-11-8-7-9-12-24)30(36)26-17-15-25(16-18-26)29(35(2)3)27-13-10-14-28(33)20-27/h7-14,20,23,25-26,29-30H,5-6,15-19,21-22H2,1-4H3
InChIKeyAVXBEDJIZLNNCL-UHFFFAOYSA-N
XLogP6.59
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (CID 23629736) is methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is CCCCN1C=NC(CSCc2ccccc2)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The InChIKey is AVXBEDJIZLNNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FN3O2S/c1-5-6-19-36-23-34-32(31(37)38-4,22-39-21-24-11-8-7-9-12-24)30(36)26-17-15-25(16-18-26)29(35(2)3)27-13-10-14-28(33)20-27/h7-14,20,23,25-26,29-30H,5-6,15-19,21-22H2,1-4H3.
What are the key properties of methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate has a molecular weight of 553.79 g/mol, XLogP of 6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylsulfanylmethyl)-3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).