methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride

C24H30Cl2F2N2O3 — CID 66917950

IUPACmethyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride
SMILESCOC(=O)COCC=CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C24H28F2N2O3.2ClH/c1-30-23(29)18-31-17-3-2-12-27-13-15-28(16-14-27)24(19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20;;/h2-11,24H,12-18H2,1H3;2*1H
InChIKeyYBKUBYFAWBBQMW-UHFFFAOYSA-N
MW503.42 g/mol
LogP4.26
Rot. Bonds9

About methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride

methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride (PubChem CID 66917950) has the molecular formula C24H30Cl2F2N2O3 and a molecular weight of 503.42 g/mol. Its IUPAC name is methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride
PubChem CID66917950
Molecular FormulaC24H30Cl2F2N2O3
Molecular Weight503.42 g/mol
Exact Mass502.16
IUPAC Namemethyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride
SMILESCOC(=O)COCC=CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C24H28F2N2O3.2ClH/c1-30-23(29)18-31-17-3-2-12-27-13-15-28(16-14-27)24(19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20;;/h2-11,24H,12-18H2,1H3;2*1H
InChIKeyYBKUBYFAWBBQMW-UHFFFAOYSA-N
XLogP4.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoxy]acetic acid
CID 90898771
(Z)-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-en-1-ol
CID 66917960
4-[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]but-2-en-1-ol
CID 91533912
[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate
CID 74228003
1-[bis(4-fluorophenyl)methyl]-4-[3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 3025637
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine
CID 6438850
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 36851040
methyl 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetate
CID 608480
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methoxypropan-2-ol
CID 58891222
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 36850979
1-[(4-fluorophenyl)-(4-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 59781381
methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate
CID 66918015

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride?
The IUPAC name of methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride (CID 66917950) is methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride.
What is the SMILES notation for methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride?
The canonical SMILES for methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride is COC(=O)COCC=CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride?
The InChIKey is YBKUBYFAWBBQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O3.2ClH/c1-30-23(29)18-31-17-3-2-12-27-13-15-28(16-14-27)24(19-4-8-21(25)9-5-19)20-6-10-22(26)11-7-20;;/h2-11,24H,12-18H2,1H3;2*1H.
What are the key properties of methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride?
methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride has a molecular weight of 503.42 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]but-2-enoxy]acetate;dihydrochloride is sourced from PubChem (CID 66917950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).