(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine

C28H33F2N3O — CID 24825320

IUPAC(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine
SMILESN[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33F2N3O/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-19-18-32-14-16-33(17-15-32)21-27(31)20-22-4-2-1-3-5-22/h1-13,27-28H,14-21,31H2/t27-/m0/s1
InChIKeyRYTXLXDKGBGSQO-MHZLTWQESA-N
MW465.59 g/mol
LogP4.26
Rot. Bonds10

About (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine

(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine (PubChem CID 24825320) has the molecular formula C28H33F2N3O and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine
PubChem CID24825320
Molecular FormulaC28H33F2N3O
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine
SMILESN[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H33F2N3O/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-19-18-32-14-16-33(17-15-32)21-27(31)20-22-4-2-1-3-5-22/h1-13,27-28H,14-21,31H2/t27-/m0/s1
InChIKeyRYTXLXDKGBGSQO-MHZLTWQESA-N
XLogP4.26
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Vanoxerine
CID 3455
(2S,3S)-3-((3,5-Bis(trifluoromethyl)phenyl)methoxy)-2-phenylpiperidine
CID 132846
1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenylpropyl)piperazine
CID 3456
1-(2-(Diphenylmethoxy)ethyl)-4-(3-phenyl-2-propenyl)piperazine
CID 5788723
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
1-[2-(Diphenylmethoxy)ethyl]piperazine
CID 648525
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
4-(4-{2-[Bis(4-fluorophenyl)methoxy]ethyl}piperazin-1-yl)-2-phenylbutan-2-ol
CID 20443021
[(S)-1-(2-Benzhydryloxy-ethyl)-pyrrolidin-2-ylmethyl]-(3-phenyl-propyl)-amine
CID 10693845
Vanoxerine dihydrochloride
CID 104920

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine?
The IUPAC name of (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine (CID 24825320) is (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine.
What is the SMILES notation for (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine?
The canonical SMILES for (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine is N[C@@H](Cc1ccccc1)CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine?
The InChIKey is RYTXLXDKGBGSQO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33F2N3O/c29-25-10-6-23(7-11-25)28(24-8-12-26(30)13-9-24)34-19-18-32-14-16-33(17-15-32)21-27(31)20-22-4-2-1-3-5-22/h1-13,27-28H,14-21,31H2/t27-/m0/s1.
What are the key properties of (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine?
(2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine has a molecular weight of 465.59 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylpropan-2-amine is sourced from PubChem (CID 24825320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).