methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate

C20H26FN3O2 — CID 123731157

IUPACmethyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(Cc2cncn2C(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN3O2/c1-15(16-4-6-17(21)7-5-16)24-14-22-12-18(24)13-23-10-8-20(2,9-11-23)19(25)26-3/h4-7,12,14-15H,8-11,13H2,1-3H3
InChIKeyUJBUROJUEUOMSI-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.41
Rot. Bonds5

About methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate

methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate (PubChem CID 123731157) has the molecular formula C20H26FN3O2 and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate
PubChem CID123731157
Molecular FormulaC20H26FN3O2
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Namemethyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate
SMILESCOC(=O)C1(C)CCN(Cc2cncn2C(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H26FN3O2/c1-15(16-4-6-17(21)7-5-16)24-14-22-12-18(24)13-23-10-8-20(2,9-11-23)19(25)26-3/h4-7,12,14-15H,8-11,13H2,1-3H3
InChIKeyUJBUROJUEUOMSI-UHFFFAOYSA-N
XLogP3.41
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate (CID 123731157) is methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate is COC(=O)C1(C)CCN(Cc2cncn2C(C)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is UJBUROJUEUOMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-15(16-4-6-17(21)7-5-16)24-14-22-12-18(24)13-23-10-8-20(2,9-11-23)19(25)26-3/h4-7,12,14-15H,8-11,13H2,1-3H3.
What are the key properties of methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate?
methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 123731157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).