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

C31H48FN3O2 — CID 68705229

IUPACmethyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
SMILESCCC(C)C1(C(=O)OC)N=CN(C2CCCCC2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H48FN3O2/c1-6-22(2)31(30(36)37-5)28(35(21-33-31)27-13-8-7-9-14-27)19-23-15-17-24(18-16-23)29(34(3)4)25-11-10-12-26(32)20-25/h10-12,20-24,27-29H,6-9,13-19H2,1-5H3
InChIKeyUOBANTQSQBAULK-UHFFFAOYSA-N
MW513.74 g/mol
LogP6.63
Rot. Bonds9

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

methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate (PubChem CID 68705229) has the molecular formula C31H48FN3O2 and a molecular weight of 513.74 g/mol. Its IUPAC name is methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
PubChem CID68705229
Molecular FormulaC31H48FN3O2
Molecular Weight513.74 g/mol
Exact Mass513.37
IUPAC Namemethyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate
SMILESCCC(C)C1(C(=O)OC)N=CN(C2CCCCC2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C31H48FN3O2/c1-6-22(2)31(30(36)37-5)28(35(21-33-31)27-13-8-7-9-14-27)19-23-15-17-24(18-16-23)29(34(3)4)25-11-10-12-26(32)20-25/h10-12,20-24,27-29H,6-9,13-19H2,1-5H3
InChIKeyUOBANTQSQBAULK-UHFFFAOYSA-N
XLogP6.63
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.74
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate (CID 68705229) is methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate is CCC(C)C1(C(=O)OC)N=CN(C2CCCCC2)C1CC1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
The InChIKey is UOBANTQSQBAULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48FN3O2/c1-6-22(2)31(30(36)37-5)28(35(21-33-31)27-13-8-7-9-14-27)19-23-15-17-24(18-16-23)29(34(3)4)25-11-10-12-26(32)20-25/h10-12,20-24,27-29H,6-9,13-19H2,1-5H3.
What are the key properties of methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate?
methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate has a molecular weight of 513.74 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butan-2-yl-3-cyclohexyl-4-[[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]methyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 68705229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).