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

C29H38FN3O2 — CID 68705743

IUPACmethyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(C)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C29H38FN3O2/c1-29(28(34)35-4)26(33(20-31-29)19-22-9-6-5-7-10-22)17-21-13-15-23(16-14-21)27(32(2)3)24-11-8-12-25(30)18-24/h5-12,18,20-21,23,26-27H,13-17,19H2,1-4H3
InChIKeyKUOAMXRUFSIQIQ-UHFFFAOYSA-N
MW479.64 g/mol
LogP5.47
Rot. Bonds8

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

methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate (PubChem CID 68705743) has the molecular formula C29H38FN3O2 and a molecular weight of 479.64 g/mol. Its IUPAC name is methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
PubChem CID68705743
Molecular FormulaC29H38FN3O2
Molecular Weight479.64 g/mol
Exact Mass479.29
IUPAC Namemethyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(C)N=CN(Cc2ccccc2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C29H38FN3O2/c1-29(28(34)35-4)26(33(20-31-29)19-22-9-6-5-7-10-22)17-21-13-15-23(16-14-21)27(32(2)3)24-11-8-12-25(30)18-24/h5-12,18,20-21,23,26-27H,13-17,19H2,1-4H3
InChIKeyKUOAMXRUFSIQIQ-UHFFFAOYSA-N
XLogP5.47
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.47
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-methyl-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate (CID 68705743) is methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate is COC(=O)C1(C)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-methyl-4H-imidazole-5-carboxylate?
The InChIKey is KUOAMXRUFSIQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN3O2/c1-29(28(34)35-4)26(33(20-31-29)19-22-9-6-5-7-10-22)17-21-13-15-23(16-14-21)27(32(2)3)24-11-8-12-25(30)18-24/h5-12,18,20-21,23,26-27H,13-17,19H2,1-4H3.
What are the key properties of methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate?
methyl 3-benzyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-5-methyl-4H-imidazole-5-carboxylate has a molecular weight of 479.64 g/mol, XLogP of 5.47, 8 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-methyl-4H-imidazole-5-carboxylate is sourced from PubChem (CID 68705743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).