1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one

C28H30F2N2O2 — CID 20443023

IUPAC1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-one
SMILESC1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(=O)CC4=CC=CC=C4
InChIInChI=1S/C28H30F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,28H,14-21H2
InChIKeyJJFAOKMTNYBVNH-UHFFFAOYSA-N
MW464.50 g/mol
LogP4.70
Rot. Bonds10

About 1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one

1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one (PubChem CID 20443023) has the molecular formula C28H30F2N2O2 and a molecular weight of 464.50 g/mol. Its IUPAC name is 1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one
PubChem CID20443023
Molecular FormulaC28H30F2N2O2
Molecular Weight464.50 g/mol
Exact Mass464.23
IUPAC Name1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-one
SMILESC1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(=O)CC4=CC=CC=C4
InChIInChI=1S/C28H30F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,28H,14-21H2
InChIKeyJJFAOKMTNYBVNH-UHFFFAOYSA-N
XLogP4.70
TPSA32.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity569

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Vanoxerine
CID 3455
Eprazinone
CID 3245
1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine
CID 3456
1-(4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazinyl)-3-phenylpropan-2-ol
CID 20443037
1-(2-(Bis(4-fluorophenyl)methoxy)ethyl)-4-(3-phenyl-2-propenyl)piperazine
CID 5974189
3-(4-{2-[Bis-(4-fluoro-phenyl)-methoxy]-ethyl}-piperazin-1-yl)-1-phenyl-propan-1-ol
CID 401916
(2S)-1-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-ol
CID 10479666
3-{4-[2-(Diphenylmethoxy)ethyl]piperazin-1-yl}-1-phenylpropan-1-one
CID 10693838
3-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-one
CID 12017337
2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one
CID 20443040
Vanoxerine dihydrochloride
CID 104920
(1S)-3-(4-{2-[bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylpropan-1-ol
CID 10027543

Frequently Asked Questions

What is the IUPAC name of 1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one?
The IUPAC name of 1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one (CID 20443023) is 1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-one.
What is the SMILES notation for 1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one?
The canonical SMILES for 1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one is C1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(=O)CC4=CC=CC=C4.
What is the InChIKey of 1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one?
The InChIKey is JJFAOKMTNYBVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O2/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-19-18-31-14-16-32(17-15-31)21-27(33)20-22-4-2-1-3-5-22/h1-13,28H,14-21H2.
What are the key properties of 1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one?
1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one has a molecular weight of 464.50 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one is sourced from PubChem (CID 20443023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).