4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride

C27H29ClFN — CID 45261258

IUPAC4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride
SMILESCl.Fc1ccc(Cc2ccc(C3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H28FN.ClH/c28-27-14-10-24(11-15-27)21-23-8-12-25(13-9-23)26-16-19-29(20-17-26)18-4-7-22-5-2-1-3-6-22;/h1-15,26H,16-21H2;1H/b7-4+;
InChIKeyQXRNLXBNCQQUFS-KQGICBIGSA-N
MW421.99 g/mol
LogP6.73
Rot. Bonds6

About 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride

4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride (PubChem CID 45261258) has the molecular formula C27H29ClFN and a molecular weight of 421.99 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride
PubChem CID45261258
Molecular FormulaC27H29ClFN
Molecular Weight421.99 g/mol
Exact Mass421.20
IUPAC Name4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride
SMILESCl.Fc1ccc(Cc2ccc(C3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C27H28FN.ClH/c28-27-14-10-24(11-15-27)21-23-8-12-25(13-9-23)26-16-19-29(20-17-26)18-4-7-22-5-2-1-3-6-22;/h1-15,26H,16-21H2;1H/b7-4+;
InChIKeyQXRNLXBNCQQUFS-KQGICBIGSA-N
XLogP6.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(1-phenylcyclopropyl)methyl]piperidine
CID 18794493
(2S)-3-[4-[(E)-3-(4-phenylpiperidin-1-yl)prop-1-enyl]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 59096935
[1-(3-phenylprop-2-enyl)piperidin-4-yl]methanamine
CID 76923183
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
1-[(E)-but-2-enyl]-4-phenylpiperidine
CID 22888236
1-[2-(1-benzylpyrrolidin-3-ylidene)ethyl]-4-(4-fluorophenyl)piperidine
CID 142015008
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
(3R)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 129368573
N-[2-(4-fluorophenyl)ethyl]-2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 108985311
1-(3-phenylprop-2-enyl)imidazolidine
CID 161124295
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid
CID 70573063
1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride (CID 45261258) is 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride is Cl.Fc1ccc(Cc2ccc(C3CCN(C/C=C/c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride?
The InChIKey is QXRNLXBNCQQUFS-KQGICBIGSA-N. The full InChI is InChI=1S/C27H28FN.ClH/c28-27-14-10-24(11-15-27)21-23-8-12-25(13-9-23)26-16-19-29(20-17-26)18-4-7-22-5-2-1-3-6-22;/h1-15,26H,16-21H2;1H/b7-4+;.
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride?
4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride has a molecular weight of 421.99 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidine;hydrochloride is sourced from PubChem (CID 45261258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).