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

C31H42FN3O2 — CID 68703739

IUPACmethyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate
SMILESCCCC1(C(=O)OC)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H42FN3O2/c1-5-18-31(30(36)37-4)28(35(22-33-31)21-24-10-7-6-8-11-24)19-23-14-16-25(17-15-23)29(34(2)3)26-12-9-13-27(32)20-26/h6-13,20,22-23,25,28-29H,5,14-19,21H2,1-4H3
InChIKeyIWGVZQAPMJDBGE-UHFFFAOYSA-N
MW507.69 g/mol
LogP6.25
Rot. Bonds10

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

methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate (PubChem CID 68703739) 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]methyl]-5-propyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate
PubChem CID68703739
Molecular FormulaC31H42FN3O2
Molecular Weight507.69 g/mol
Exact Mass507.33
IUPAC Namemethyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate
SMILESCCCC1(C(=O)OC)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H42FN3O2/c1-5-18-31(30(36)37-4)28(35(22-33-31)21-24-10-7-6-8-11-24)19-23-14-16-25(17-15-23)29(34(2)3)26-12-9-13-27(32)20-26/h6-13,20,22-23,25,28-29H,5,14-19,21H2,1-4H3
InChIKeyIWGVZQAPMJDBGE-UHFFFAOYSA-N
XLogP6.25
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 56.25
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]methyl]-5-propyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate (CID 68703739) is methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate is CCCC1(C(=O)OC)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate?
The InChIKey is IWGVZQAPMJDBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN3O2/c1-5-18-31(30(36)37-4)28(35(22-33-31)21-24-10-7-6-8-11-24)19-23-14-16-25(17-15-23)29(34(2)3)26-12-9-13-27(32)20-26/h6-13,20,22-23,25,28-29H,5,14-19,21H2,1-4H3.
What are the key properties of methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate?
methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-propyl-4H-imidazole-5-carboxylate has a molecular weight of 507.69 g/mol, XLogP of 6.25, 10 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]methyl]-5-propyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 68703739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).