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

C31H42FN3O2 — CID 23630107

IUPACmethyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)N=CN(Cc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H42FN3O2/c1-22(2)19-31(30(36)37-5)29(35(21-33-31)20-23-10-7-6-8-11-23)25-16-14-24(15-17-25)28(34(3)4)26-12-9-13-27(32)18-26/h6-13,18,21-22,24-25,28-29H,14-17,19-20H2,1-5H3
InChIKeyUMVZSUJJCJKGKW-UHFFFAOYSA-N
MW507.69 g/mol
LogP6.11
Rot. Bonds9

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

methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate (PubChem CID 23630107) has the molecular formula C31H42FN3O2 and a molecular weight of 507.69 g/mol. Its IUPAC name is methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
PubChem CID23630107
Molecular FormulaC31H42FN3O2
Molecular Weight507.69 g/mol
Exact Mass507.33
IUPAC Namemethyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)N=CN(Cc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H42FN3O2/c1-22(2)19-31(30(36)37-5)29(35(21-33-31)20-23-10-7-6-8-11-23)25-16-14-24(15-17-25)28(34(3)4)26-12-9-13-27(32)18-26/h6-13,18,21-22,24-25,28-29H,14-17,19-20H2,1-5H3
InChIKeyUMVZSUJJCJKGKW-UHFFFAOYSA-N
XLogP6.11
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate (CID 23630107) is methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate is COC(=O)C1(CC(C)C)N=CN(Cc2ccccc2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The InChIKey is UMVZSUJJCJKGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O2/c1-22(2)19-31(30(36)37-5)29(35(21-33-31)20-23-10-7-6-8-11-23)25-16-14-24(15-17-25)28(34(3)4)26-12-9-13-27(32)18-26/h6-13,18,21-22,24-25,28-29H,14-17,19-20H2,1-5H3.
What are the key properties of methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate has a molecular weight of 507.69 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23630107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).