1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride

C29H34Cl2F2N2O3 — CID 3025637

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESCOc1ccc(C=CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC.Cl.Cl
InChIInChI=1S/C29H32F2N2O3.2ClH/c1-34-26-15-10-23(28(35-2)29(26)36-3)5-4-16-32-17-19-33(20-18-32)27(21-6-11-24(30)12-7-21)22-8-13-25(31)14-9-22;;/h4-15,27H,16-20H2,1-3H3;2*1H
InChIKeyYFAXBPFVXLCKEI-UHFFFAOYSA-N
MW567.50 g/mol
LogP6.25
Rot. Bonds9

About 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride

1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 3025637) has the molecular formula C29H34Cl2F2N2O3 and a molecular weight of 567.50 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID3025637
Molecular FormulaC29H34Cl2F2N2O3
Molecular Weight567.50 g/mol
Exact Mass566.19
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
SMILESCOc1ccc(C=CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC.Cl.Cl
InChIInChI=1S/C29H32F2N2O3.2ClH/c1-34-26-15-10-23(28(35-2)29(26)36-3)5-4-16-32-17-19-33(20-18-32)27(21-6-11-24(30)12-7-21)22-8-13-25(31)14-9-22;;/h4-15,27H,16-20H2,1-3H3;2*1H
InChIKeyYFAXBPFVXLCKEI-UHFFFAOYSA-N
XLogP6.25
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.50
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 6366671
1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine
CID 54084270
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine
CID 6438850
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 67932513
[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate
CID 74228003
(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-en-1-ol
CID 66917960
2-[(E)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-N,N-diethylaniline
CID 67933536
but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3063698
1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381
4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 91533912
1-[bis(4-fluorophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine;hydrate;hydrochloride
CID 21154125
methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride
CID 66917950

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride (CID 3025637) is 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride is COc1ccc(C=CCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC.Cl.Cl.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is YFAXBPFVXLCKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N2O3.2ClH/c1-34-26-15-10-23(28(35-2)29(26)36-3)5-4-16-32-17-19-33(20-18-32)27(21-6-11-24(30)12-7-21)22-8-13-25(31)14-9-22;;/h4-15,27H,16-20H2,1-3H3;2*1H.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride?
1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 567.50 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 3025637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).