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

C27H28F2N2O2 — CID 20443040

IUPAC2-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylethanone
SMILESC1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(=O)C4=CC=CC=C4
InChIInChI=1S/C27H28F2N2O2/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)33-19-18-30-14-16-31(17-15-30)20-26(32)21-4-2-1-3-5-21/h1-13,27H,14-20H2
InChIKeyPLTVEFQGFXRXRM-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.70
Rot. Bonds9

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

2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one (PubChem CID 20443040) has the molecular formula C27H28F2N2O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one
PubChem CID20443040
Molecular FormulaC27H28F2N2O2
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name2-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylethanone
SMILESC1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(=O)C4=CC=CC=C4
InChIInChI=1S/C27H28F2N2O2/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)33-19-18-30-14-16-31(17-15-30)20-26(32)21-4-2-1-3-5-21/h1-13,27H,14-20H2
InChIKeyPLTVEFQGFXRXRM-UHFFFAOYSA-N
XLogP4.70
TPSA32.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity555

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Vanoxerine
CID 3455
Eprazinone
CID 3245
Eprazinone Hydrochloride
CID 73356
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
1-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-3-phenylpropan-2-one
CID 20443023
1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-(2-phenylethyl)piperazine
CID 12634880
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2S)-2-methoxy-3-phenylpropyl]piperazine
CID 24825322
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2R)-2-methoxy-3-phenylpropyl]piperazine
CID 24825323
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2S)-2-fluoro-3-phenylpropyl]piperazine
CID 24825324
1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2R)-2-fluoro-3-phenylpropyl]piperazine
CID 24825325
1-{2-[Bis(4-fluorophenyl)methoxy]ethyl}-4-(3-phenylbut-3-en-1-yl)piperazine
CID 24825326

Frequently Asked Questions

What is the IUPAC name of 2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one?
The IUPAC name of 2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one (CID 20443040) is 2-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one?
The canonical SMILES for 2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one is C1CN(CCN1CCOC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CC(=O)C4=CC=CC=C4.
What is the InChIKey of 2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one?
The InChIKey is PLTVEFQGFXRXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O2/c28-24-10-6-22(7-11-24)27(23-8-12-25(29)13-9-23)33-19-18-30-14-16-31(17-15-30)20-26(32)21-4-2-1-3-5-21/h1-13,27H,14-20H2.
What are the key properties of 2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one?
2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one has a molecular weight of 450.50 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-1-phenylethan-1-one is sourced from PubChem (CID 20443040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).