4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile

C26H25Cl2N3O — CID 123678697

IUPAC4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2)[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2N3O/c1-26(32,21-6-10-23(28)11-7-21)18-30-14-15-31(24-12-2-19(16-29)3-13-24)25(17-30)20-4-8-22(27)9-5-20/h2-13,25,32H,14-15,17-18H2,1H3/t25-,26+/m0/s1
InChIKeyJIPYROVYROHRSD-IZZNHLLZSA-N
MW466.41 g/mol
LogP5.64
Rot. Bonds5

About 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile

4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile (PubChem CID 123678697) has the molecular formula C26H25Cl2N3O and a molecular weight of 466.41 g/mol. Its IUPAC name is 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
PubChem CID123678697
Molecular FormulaC26H25Cl2N3O
Molecular Weight466.41 g/mol
Exact Mass465.14
IUPAC Name4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2)[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2N3O/c1-26(32,21-6-10-23(28)11-7-21)18-30-14-15-31(24-12-2-19(16-29)3-13-24)25(17-30)20-4-8-22(27)9-5-20/h2-13,25,32H,14-15,17-18H2,1H3/t25-,26+/m0/s1
InChIKeyJIPYROVYROHRSD-IZZNHLLZSA-N
XLogP5.64
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile (CID 123678697) is 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile is C[C@@](O)(CN1CCN(c2ccc(C#N)cc2)[C@H](c2ccc(Cl)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
The InChIKey is JIPYROVYROHRSD-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H25Cl2N3O/c1-26(32,21-6-10-23(28)11-7-21)18-30-14-15-31(24-12-2-19(16-29)3-13-24)25(17-30)20-4-8-22(27)9-5-20/h2-13,25,32H,14-15,17-18H2,1H3/t25-,26+/m0/s1.
What are the key properties of 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile has a molecular weight of 466.41 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 123678697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).