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

C28H44FN3O2 — CID 23629971

IUPACmethyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CC(C)C)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C28H44FN3O2/c1-7-8-16-32-19-30-28(18-20(2)3,27(33)34-6)26(32)22-14-12-21(13-15-22)25(31(4)5)23-10-9-11-24(29)17-23/h9-11,17,19-22,25-26H,7-8,12-16,18H2,1-6H3
InChIKeyREZARQLAHUEAOG-UHFFFAOYSA-N
MW473.68 g/mol
LogP5.71
Rot. Bonds10

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

methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate (PubChem CID 23629971) has the molecular formula C28H44FN3O2 and a molecular weight of 473.68 g/mol. Its IUPAC name is methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
PubChem CID23629971
Molecular FormulaC28H44FN3O2
Molecular Weight473.68 g/mol
Exact Mass473.34
IUPAC Namemethyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
SMILESCCCCN1C=NC(CC(C)C)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C28H44FN3O2/c1-7-8-16-32-19-30-28(18-20(2)3,27(33)34-6)26(32)22-14-12-21(13-15-22)25(31(4)5)23-10-9-11-24(29)17-23/h9-11,17,19-22,25-26H,7-8,12-16,18H2,1-6H3
InChIKeyREZARQLAHUEAOG-UHFFFAOYSA-N
XLogP5.71
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate (CID 23629971) is methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate is CCCCN1C=NC(CC(C)C)(C(=O)OC)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The InChIKey is REZARQLAHUEAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FN3O2/c1-7-8-16-32-19-30-28(18-20(2)3,27(33)34-6)26(32)22-14-12-21(13-15-22)25(31(4)5)23-10-9-11-24(29)17-23/h9-11,17,19-22,25-26H,7-8,12-16,18H2,1-6H3.
What are the key properties of methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate has a molecular weight of 473.68 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).