6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one

C31H34F2N2O — CID 46880111

IUPAC6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H34F2N2O/c32-28-16-12-26(13-17-28)30(27-14-18-29(33)19-15-27)10-4-5-11-31(36)35-23-21-34(22-24-35)20-6-9-25-7-2-1-3-8-25/h1-3,6-9,12-19,30H,4-5,10-11,20-24H2/b9-6+
InChIKeyHQRVILVXQIGODC-RMKNXTFCSA-N
MW488.62 g/mol
LogP6.51
Rot. Bonds10

About 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one

6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one (PubChem CID 46880111) has the molecular formula C31H34F2N2O and a molecular weight of 488.62 g/mol. Its IUPAC name is 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one.

Molecular Properties

Compound Name6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one
PubChem CID46880111
Molecular FormulaC31H34F2N2O
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one
SMILESO=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H34F2N2O/c32-28-16-12-26(13-17-28)30(27-14-18-29(33)19-15-27)10-4-5-11-31(36)35-23-21-34(22-24-35)20-6-9-25-7-2-1-3-8-25/h1-3,6-9,12-19,30H,4-5,10-11,20-24H2/b9-6+
InChIKeyHQRVILVXQIGODC-RMKNXTFCSA-N
XLogP6.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one?
The IUPAC name of 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one (CID 46880111) is 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one.
What is the SMILES notation for 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one?
The canonical SMILES for 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one is O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one?
The InChIKey is HQRVILVXQIGODC-RMKNXTFCSA-N. The full InChI is InChI=1S/C31H34F2N2O/c32-28-16-12-26(13-17-28)30(27-14-18-29(33)19-15-27)10-4-5-11-31(36)35-23-21-34(22-24-35)20-6-9-25-7-2-1-3-8-25/h1-3,6-9,12-19,30H,4-5,10-11,20-24H2/b9-6+.
What are the key properties of 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one?
6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one has a molecular weight of 488.62 g/mol, XLogP of 6.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one is sourced from PubChem (CID 46880111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).