4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile

C29H32ClN3O3 — CID 25166527

IUPAC4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
SMILESC[C@@H](O)COc1ccc(N2CCN(C[C@@](C)(O)c3ccc(C#N)cc3)C[C@H]2c2ccccc2)c(Cl)c1
InChIInChI=1S/C29H32ClN3O3/c1-21(34)19-36-25-12-13-27(26(30)16-25)33-15-14-32(18-28(33)23-6-4-3-5-7-23)20-29(2,35)24-10-8-22(17-31)9-11-24/h3-13,16,21,28,34-35H,14-15,18-20H2,1-2H3/t21-,28+,29-/m1/s1
InChIKeyUCHZYOCXDNEZLO-SPTGULJVSA-N
MW506.05 g/mol
LogP4.74
Rot. Bonds8

About 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile

4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile (PubChem CID 25166527) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
PubChem CID25166527
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
SMILESC[C@@H](O)COc1ccc(N2CCN(C[C@@](C)(O)c3ccc(C#N)cc3)C[C@H]2c2ccccc2)c(Cl)c1
InChIInChI=1S/C29H32ClN3O3/c1-21(34)19-36-25-12-13-27(26(30)16-25)33-15-14-32(18-28(33)23-6-4-3-5-7-23)20-29(2,35)24-10-8-22(17-31)9-11-24/h3-13,16,21,28,34-35H,14-15,18-20H2,1-2H3/t21-,28+,29-/m1/s1
InChIKeyUCHZYOCXDNEZLO-SPTGULJVSA-N
XLogP4.74
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.05
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile?
The IUPAC name of 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile (CID 25166527) is 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile.
What is the SMILES notation for 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile?
The canonical SMILES for 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile is C[C@@H](O)COc1ccc(N2CCN(C[C@@](C)(O)c3ccc(C#N)cc3)C[C@H]2c2ccccc2)c(Cl)c1.
What is the InChIKey of 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile?
The InChIKey is UCHZYOCXDNEZLO-SPTGULJVSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-21(34)19-36-25-12-13-27(26(30)16-25)33-15-14-32(18-28(33)23-6-4-3-5-7-23)20-29(2,35)24-10-8-22(17-31)9-11-24/h3-13,16,21,28,34-35H,14-15,18-20H2,1-2H3/t21-,28+,29-/m1/s1.
What are the key properties of 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile?
4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile has a molecular weight of 506.05 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile is sourced from PubChem (CID 25166527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).