1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine

C28H31F3N2O — CID 24825336

IUPAC1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine
SMILESFC[C@@H](Cc1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31F3N2O/c29-21-27(20-22-4-2-1-3-5-22)33-16-14-32(15-17-33)18-19-34-28(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24/h1-13,27-28H,14-21H2/t27-/m1/s1
InChIKeyOKVPTUOBHHHDDX-HHHXNRCGSA-N
MW468.56 g/mol
LogP5.27
Rot. Bonds10

About 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine

1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine (PubChem CID 24825336) has the molecular formula C28H31F3N2O and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine.

Molecular Properties

Compound Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine
PubChem CID24825336
Molecular FormulaC28H31F3N2O
Molecular Weight468.56 g/mol
Exact Mass468.24
IUPAC Name1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine
SMILESFC[C@@H](Cc1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31F3N2O/c29-21-27(20-22-4-2-1-3-5-22)33-16-14-32(15-17-33)18-19-34-28(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24/h1-13,27-28H,14-21H2/t27-/m1/s1
InChIKeyOKVPTUOBHHHDDX-HHHXNRCGSA-N
XLogP5.27
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine?
The IUPAC name of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine (CID 24825336) is 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine.
What is the SMILES notation for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine?
The canonical SMILES for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine is FC[C@@H](Cc1ccccc1)N1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine?
The InChIKey is OKVPTUOBHHHDDX-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31F3N2O/c29-21-27(20-22-4-2-1-3-5-22)33-16-14-32(15-17-33)18-19-34-28(23-6-10-25(30)11-7-23)24-8-12-26(31)13-9-24/h1-13,27-28H,14-21H2/t27-/m1/s1.
What are the key properties of 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine?
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine has a molecular weight of 468.56 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-[(2R)-1-fluoro-3-phenylpropan-2-yl]piperazine is sourced from PubChem (CID 24825336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).