1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine

C27H29F2N3O — CID 10789674

IUPAC1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine
SMILESFc1ccc(C(OCCN2CCN(C/C=C/c3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29F2N3O/c28-25-9-5-23(6-10-25)27(24-7-11-26(29)12-8-24)33-20-19-32-17-15-31(16-18-32)14-2-4-22-3-1-13-30-21-22/h1-13,21,27H,14-20H2/b4-2+
InChIKeyFNQVTBNCYVCVGY-DUXPYHPUSA-N
MW449.55 g/mol
LogP4.80
Rot. Bonds9

About 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine (PubChem CID 10789674) has the molecular formula C27H29F2N3O and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine
PubChem CID10789674
Molecular FormulaC27H29F2N3O
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine
SMILESFc1ccc(C(OCCN2CCN(C/C=C/c3cccnc3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H29F2N3O/c28-25-9-5-23(6-10-25)27(24-7-11-26(29)12-8-24)33-20-19-32-17-15-31(16-18-32)14-2-4-22-3-1-13-30-21-22/h1-13,21,27H,14-20H2/b4-2+
InChIKeyFNQVTBNCYVCVGY-DUXPYHPUSA-N
XLogP4.80
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-benzhydryloxyethyl)-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine
CID 10811697
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperazine
CID 10479663
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine;(Z)-but-2-enedioic acid
CID 70573063
2-[(E)-3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]prop-1-enyl]phenol
CID 10647833
1-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-4-(3-phenylprop-2-enyl)piperazine
CID 54531771
1-[2-[(4-methoxyphenyl)-phenylmethoxy]ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 12634871
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-methylpiperazine
CID 4742801
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidine;hydrochloride
CID 3024524
1-[2-[(4-bromophenyl)-(4-fluorophenyl)methoxy]ethyl]pyrrolidine chloride
CID 53347186
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-pyridin-2-ylpiperazine;dihydrochloride
CID 18348689
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738
3-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]propanoic acid
CID 3046260

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine (CID 10789674) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine is Fc1ccc(C(OCCN2CCN(C/C=C/c3cccnc3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine?
The InChIKey is FNQVTBNCYVCVGY-DUXPYHPUSA-N. The full InChI is InChI=1S/C27H29F2N3O/c28-25-9-5-23(6-10-25)27(24-7-11-26(29)12-8-24)33-20-19-32-17-15-31(16-18-32)14-2-4-22-3-1-13-30-21-22/h1-13,21,27H,14-20H2/b4-2+.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine?
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine has a molecular weight of 449.55 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine is sourced from PubChem (CID 10789674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).