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

C30H46FN3O2 — CID 23629885

IUPACmethyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
SMILESCCCCC1(C(=O)OC)N=CN(C2CCCCC2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H46FN3O2/c1-5-6-19-30(29(35)36-4)28(34(21-32-30)26-13-8-7-9-14-26)23-17-15-22(16-18-23)27(33(2)3)24-11-10-12-25(31)20-24/h10-12,20-23,26-28H,5-9,13-19H2,1-4H3
InChIKeyDERPEMCHDGVREK-UHFFFAOYSA-N
MW499.72 g/mol
LogP6.38
Rot. Bonds9

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

methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (PubChem CID 23629885) has the molecular formula C30H46FN3O2 and a molecular weight of 499.72 g/mol. Its IUPAC name is methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
PubChem CID23629885
Molecular FormulaC30H46FN3O2
Molecular Weight499.72 g/mol
Exact Mass499.36
IUPAC Namemethyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate
SMILESCCCCC1(C(=O)OC)N=CN(C2CCCCC2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H46FN3O2/c1-5-6-19-30(29(35)36-4)28(34(21-32-30)26-13-8-7-9-14-26)23-17-15-22(16-18-23)27(33(2)3)24-11-10-12-25(31)20-24/h10-12,20-23,26-28H,5-9,13-19H2,1-4H3
InChIKeyDERPEMCHDGVREK-UHFFFAOYSA-N
XLogP6.38
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate (CID 23629885) is methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is CCCCC1(C(=O)OC)N=CN(C2CCCCC2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
The InChIKey is DERPEMCHDGVREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46FN3O2/c1-5-6-19-30(29(35)36-4)28(34(21-32-30)26-13-8-7-9-14-26)23-17-15-22(16-18-23)27(33(2)3)24-11-10-12-25(31)20-24/h10-12,20-23,26-28H,5-9,13-19H2,1-4H3.
What are the key properties of methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate?
methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate has a molecular weight of 499.72 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).