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

C30H46FN3O2 — CID 23629883

IUPACmethyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)N=CN(C2CCCCC2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H46FN3O2/c1-21(2)19-30(29(35)36-5)28(34(20-32-30)26-12-7-6-8-13-26)23-16-14-22(15-17-23)27(33(3)4)24-10-9-11-25(31)18-24/h9-11,18,20-23,26-28H,6-8,12-17,19H2,1-5H3
InChIKeyQFEYWLJWQHGTAH-UHFFFAOYSA-N
MW499.72 g/mol
LogP6.24
Rot. Bonds8

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

methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate (PubChem CID 23629883) has the molecular formula C30H46FN3O2 and a molecular weight of 499.72 g/mol. Its IUPAC name is methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
PubChem CID23629883
Molecular FormulaC30H46FN3O2
Molecular Weight499.72 g/mol
Exact Mass499.36
IUPAC Namemethyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate
SMILESCOC(=O)C1(CC(C)C)N=CN(C2CCCCC2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1
InChIInChI=1S/C30H46FN3O2/c1-21(2)19-30(29(35)36-5)28(34(20-32-30)26-12-7-6-8-13-26)23-16-14-22(15-17-23)27(33(3)4)24-10-9-11-25(31)18-24/h9-11,18,20-23,26-28H,6-8,12-17,19H2,1-5H3
InChIKeyQFEYWLJWQHGTAH-UHFFFAOYSA-N
XLogP6.24
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The IUPAC name of methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate (CID 23629883) is methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The canonical SMILES for methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate is COC(=O)C1(CC(C)C)N=CN(C2CCCCC2)C1C1CCC(C(c2cccc(F)c2)N(C)C)CC1.
What is the InChIKey of methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
The InChIKey is QFEYWLJWQHGTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46FN3O2/c1-21(2)19-30(29(35)36-5)28(34(20-32-30)26-12-7-6-8-13-26)23-16-14-22(15-17-23)27(33(3)4)24-10-9-11-25(31)18-24/h9-11,18,20-23,26-28H,6-8,12-17,19H2,1-5H3.
What are the key properties of methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate?
methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate has a molecular weight of 499.72 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-4-[4-[dimethylamino-(3-fluorophenyl)methyl]cyclohexyl]-5-(2-methylpropyl)-4H-imidazole-5-carboxylate is sourced from PubChem (CID 23629883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).