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

C27H29Cl2F2N — CID 158905589

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCC(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C27H27F2N.2ClH/c28-25-13-9-23(10-14-25)27(24-11-15-26(29)16-12-24)30-19-17-22(18-20-30)8-4-7-21-5-2-1-3-6-21;;/h1-7,9-16,22,27H,8,17-20H2;2*1H/b7-4+;;
InChIKeyYHWFUICTJFTYJC-RDRKJGRWSA-N
MW476.44 g/mol
LogP7.71
Rot. Bonds6

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

1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride (PubChem CID 158905589) has the molecular formula C27H29Cl2F2N and a molecular weight of 476.44 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride
PubChem CID158905589
Molecular FormulaC27H29Cl2F2N
Molecular Weight476.44 g/mol
Exact Mass475.16
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride
SMILESCl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCC(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C27H27F2N.2ClH/c28-25-13-9-23(10-14-25)27(24-11-15-26(29)16-12-24)30-19-17-22(18-20-30)8-4-7-21-5-2-1-3-6-21;;/h1-7,9-16,22,27H,8,17-20H2;2*1H/b7-4+;;
InChIKeyYHWFUICTJFTYJC-RDRKJGRWSA-N
XLogP7.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine
CID 59769476
1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381
4-[[1-[(R)-(4-fluorophenyl)-phenylmethyl]piperidin-4-yl]methyl]morpholine
CID 96522284
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
[(E)-3-cyclohexylprop-1-enyl]benzene
CID 22325167
1-benzhydryl-4-[(1E,5E)-1,6-diphenylhexa-1,5-dien-3-yl]piperazine
CID 46784067
1-[bis(4-fluorophenyl)methyl]-4-pentylpiperidine
CID 23381404
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
1-[(4-fluorophenyl)-phenylmethyl]-N-methylpyrrolidin-3-amine
CID 115299896
4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 91533912
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;2-carbamimidoyl-1,1-dimethylguanidine
CID 176541468

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride (CID 158905589) is 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride is Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCC(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride?
The InChIKey is YHWFUICTJFTYJC-RDRKJGRWSA-N. The full InChI is InChI=1S/C27H27F2N.2ClH/c28-25-13-9-23(10-14-25)27(24-11-15-26(29)16-12-24)30-19-17-22(18-20-30)8-4-7-21-5-2-1-3-6-21;;/h1-7,9-16,22,27H,8,17-20H2;2*1H/b7-4+;;.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride?
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride has a molecular weight of 476.44 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperidine;dihydrochloride is sourced from PubChem (CID 158905589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).