2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride

C18H27Cl4FN4 — CID 67264736

IUPAC2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride
SMILESCN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C18H24ClFN4.3ClH/c1-23(2)9-10-24-12-17(14-3-4-16(20)15(19)11-14)22-18(24)13-5-7-21-8-6-13;;;/h3-4,11-13,21H,5-10H2,1-2H3;3*1H
InChIKeyKQMPZQSOIPFQIB-UHFFFAOYSA-N
MW460.25 g/mol
LogP4.64
Rot. Bonds5

About 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride

2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride (PubChem CID 67264736) has the molecular formula C18H27Cl4FN4 and a molecular weight of 460.25 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride
PubChem CID67264736
Molecular FormulaC18H27Cl4FN4
Molecular Weight460.25 g/mol
Exact Mass458.10
IUPAC Name2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride
SMILESCN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C18H24ClFN4.3ClH/c1-23(2)9-10-24-12-17(14-3-4-16(20)15(19)11-14)22-18(24)13-5-7-21-8-6-13;;;/h3-4,11-13,21H,5-10H2,1-2H3;3*1H
InChIKeyKQMPZQSOIPFQIB-UHFFFAOYSA-N
XLogP4.64
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.25
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride?
The IUPAC name of 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride (CID 67264736) is 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride.
What is the SMILES notation for 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride?
The canonical SMILES for 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride is CN(C)CCn1cc(-c2ccc(F)c(Cl)c2)nc1C1CCNCC1.Cl.Cl.Cl.
What is the InChIKey of 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride?
The InChIKey is KQMPZQSOIPFQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN4.3ClH/c1-23(2)9-10-24-12-17(14-3-4-16(20)15(19)11-14)22-18(24)13-5-7-21-8-6-13;;;/h3-4,11-13,21H,5-10H2,1-2H3;3*1H.
What are the key properties of 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride?
2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride has a molecular weight of 460.25 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluorophenyl)-2-piperidin-4-ylimidazol-1-yl]-N,N-dimethylethanamine;trihydrochloride is sourced from PubChem (CID 67264736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).