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

C25H38FN3O2S — CID 23629666

IUPACmethyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCN1C=NC(CSC)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C25H38FN3O2S/c1-6-14-29-17-27-25(16-32-5,24(30)31-4)23(29)19-12-10-18(11-13-19)22(28(2)3)20-8-7-9-21(26)15-20/h7-9,15,17-19,22-23H,6,10-14,16H2,1-5H3
InChIKeyLXKMRYDOALSBQK-UHFFFAOYSA-N
MW463.66 g/mol
LogP4.63
Rot. Bonds9

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

methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate (PubChem CID 23629666) has the molecular formula C25H38FN3O2S and a molecular weight of 463.66 g/mol. Its IUPAC name is methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate
PubChem CID23629666
Molecular FormulaC25H38FN3O2S
Molecular Weight463.66 g/mol
Exact Mass463.27
IUPAC Namemethyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate
SMILESCCCN1C=NC(CSC)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C25H38FN3O2S/c1-6-14-29-17-27-25(16-32-5,24(30)31-4)23(29)19-12-10-18(11-13-19)22(28(2)3)20-8-7-9-21(26)15-20/h7-9,15,17-19,22-23H,6,10-14,16H2,1-5H3
InChIKeyLXKMRYDOALSBQK-UHFFFAOYSA-N
XLogP4.63
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.66
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate (CID 23629666) is methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate is CCCN1C=NC(CSC)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate?
The InChIKey is LXKMRYDOALSBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN3O2S/c1-6-14-29-17-27-25(16-32-5,24(30)31-4)23(29)19-12-10-18(11-13-19)22(28(2)3)20-8-7-9-21(26)15-20/h7-9,15,17-19,22-23H,6,10-14,16H2,1-5H3.
What are the key properties of methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate?
methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate has a molecular weight of 463.66 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(methylsulfanylmethyl)-3-propyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).