methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate

C30H40FN3O2 — CID 68705294

IUPACmethyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(C)N=CN(CCc2ccccc2)C1CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1
InChIInChI=1S/C30H40FN3O2/c1-30(29(35)36-4)27(34(21-32-30)19-18-22-8-6-5-7-9-22)20-23-10-12-24(13-11-23)28(33(2)3)25-14-16-26(31)17-15-25/h5-9,14-17,21,23-24,27-28H,10-13,18-20H2,1-4H3
InChIKeyIUSIZXMNGBPWNA-UHFFFAOYSA-N
MW493.67 g/mol
LogP5.51
Rot. Bonds9

About methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate

methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (PubChem CID 68705294) has the molecular formula C30H40FN3O2 and a molecular weight of 493.67 g/mol. Its IUPAC name is methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
PubChem CID68705294
Molecular FormulaC30H40FN3O2
Molecular Weight493.67 g/mol
Exact Mass493.31
IUPAC Namemethyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(C)N=CN(CCc2ccccc2)C1CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1
InChIInChI=1S/C30H40FN3O2/c1-30(29(35)36-4)27(34(21-32-30)19-18-22-8-6-5-7-9-22)20-23-10-12-24(13-11-23)28(33(2)3)25-14-16-26(31)17-15-25/h5-9,14-17,21,23-24,27-28H,10-13,18-20H2,1-4H3
InChIKeyIUSIZXMNGBPWNA-UHFFFAOYSA-N
XLogP5.51
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate (CID 68705294) is methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is COC(=O)C1(C)N=CN(CCc2ccccc2)C1CC1CCC(C(c2ccc(F)cc2)N(C)C)CC1.
What is the InChIKey of methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
The InChIKey is IUSIZXMNGBPWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN3O2/c1-30(29(35)36-4)27(34(21-32-30)19-18-22-8-6-5-7-9-22)20-23-10-12-24(13-11-23)28(33(2)3)25-14-16-26(31)17-15-25/h5-9,14-17,21,23-24,27-28H,10-13,18-20H2,1-4H3.
What are the key properties of methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate?
methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate has a molecular weight of 493.67 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-3-(2-phenylethyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 68705294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).