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

C26H40FN3O2S — CID 23629735

IUPACmethyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CSC)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C26H40FN3O2S/c1-6-7-15-30-18-28-26(17-33-5,25(31)32-4)24(30)20-13-11-19(12-14-20)23(29(2)3)21-9-8-10-22(27)16-21/h8-10,16,18-20,23-24H,6-7,11-15,17H2,1-5H3
InChIKeyJNASVVSNXIRSGH-UHFFFAOYSA-N
MW477.69 g/mol
LogP5.02
Rot. Bonds10

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

methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate (PubChem CID 23629735) has the molecular formula C26H40FN3O2S and a molecular weight of 477.69 g/mol. Its IUPAC name is methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate
PubChem CID23629735
Molecular FormulaC26H40FN3O2S
Molecular Weight477.69 g/mol
Exact Mass477.28
IUPAC Namemethyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CSC)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C26H40FN3O2S/c1-6-7-15-30-18-28-26(17-33-5,25(31)32-4)24(30)20-13-11-19(12-14-20)23(29(2)3)21-9-8-10-22(27)16-21/h8-10,16,18-20,23-24H,6-7,11-15,17H2,1-5H3
InChIKeyJNASVVSNXIRSGH-UHFFFAOYSA-N
XLogP5.02
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate (CID 23629735) is methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate is CCCCN1C=NC(CSC)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate?
The InChIKey is JNASVVSNXIRSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FN3O2S/c1-6-7-15-30-18-28-26(17-33-5,25(31)32-4)24(30)20-13-11-19(12-14-20)23(29(2)3)21-9-8-10-22(27)16-21/h8-10,16,18-20,23-24H,6-7,11-15,17H2,1-5H3.
What are the key properties of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate?
methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate has a molecular weight of 477.69 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).