2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride

C22H26Cl2FN3 — CID 19598354

IUPAC2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride
SMILESCl.Cl.Fc1ccc(CC2CCCCN2Cc2cn(-c3ccccc3)cn2)cc1
InChIInChI=1S/C22H24FN3.2ClH/c23-19-11-9-18(10-12-19)14-22-8-4-5-13-25(22)15-20-16-26(17-24-20)21-6-2-1-3-7-21;;/h1-3,6-7,9-12,16-17,22H,4-5,8,13-15H2;2*1H
InChIKeyKXVWRPMUNMXVFD-UHFFFAOYSA-N
MW422.38 g/mol
LogP5.45
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride

2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride (PubChem CID 19598354) has the molecular formula C22H26Cl2FN3 and a molecular weight of 422.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride
PubChem CID19598354
Molecular FormulaC22H26Cl2FN3
Molecular Weight422.38 g/mol
Exact Mass421.15
IUPAC Name2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride
SMILESCl.Cl.Fc1ccc(CC2CCCCN2Cc2cn(-c3ccccc3)cn2)cc1
InChIInChI=1S/C22H24FN3.2ClH/c23-19-11-9-18(10-12-19)14-22-8-4-5-13-25(22)15-20-16-26(17-24-20)21-6-2-1-3-7-21;;/h1-3,6-7,9-12,16-17,22H,4-5,8,13-15H2;2*1H
InChIKeyKXVWRPMUNMXVFD-UHFFFAOYSA-N
XLogP5.45
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.38
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1-phenylpyrazole-3-carboxylic acid
CID 166253630
(2R)-2-[(4-fluorophenyl)methyl]-1-phenylpyrrolidine
CID 134966567
[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916113
N-[[2-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1-[4-(phosphanylmethyl)phenyl]methanamine
CID 144677999
5-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine
CID 120899075
2-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenoxy)ethyl]piperidine;hydrochloride
CID 18621618
4-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-2-thiophen-2-yl-1,3-oxazole
CID 47064449
2-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]acetic acid
CID 54899816
[3-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751343
[1-[[1-(4-fluorophenyl)pyrazol-3-yl]methyl]piperidin-2-yl]methanol
CID 111487470
5-[(2-benzylpiperidin-1-yl)methyl]-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 14368948
1-[2-(4-chlorophenoxy)ethyl]-2-[(4-fluorophenyl)methyl]piperidine
CID 70113962

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride (CID 19598354) is 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride is Cl.Cl.Fc1ccc(CC2CCCCN2Cc2cn(-c3ccccc3)cn2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride?
The InChIKey is KXVWRPMUNMXVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3.2ClH/c23-19-11-9-18(10-12-19)14-22-8-4-5-13-25(22)15-20-16-26(17-24-20)21-6-2-1-3-7-21;;/h1-3,6-7,9-12,16-17,22H,4-5,8,13-15H2;2*1H.
What are the key properties of 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride?
2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride has a molecular weight of 422.38 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1-[(1-phenylimidazol-4-yl)methyl]piperidine;dihydrochloride is sourced from PubChem (CID 19598354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).