4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile

C28H29Cl2N3O2 — CID 71021341

IUPAC4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile
SMILESCC(O)COc1ccc(N2CCN(CCc3ccc(C#N)cc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H29Cl2N3O2/c1-20(34)19-35-25-10-11-27(26(30)16-25)33-15-14-32(13-12-21-2-4-22(17-31)5-3-21)18-28(33)23-6-8-24(29)9-7-23/h2-11,16,20,28,34H,12-15,18-19H2,1H3/t20?,28-/m0/s1
InChIKeyPQUACNIRRDDQPE-GPIXMLASSA-N
MW510.47 g/mol
LogP5.73
Rot. Bonds8

About 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile

4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile (PubChem CID 71021341) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile
PubChem CID71021341
Molecular FormulaC28H29Cl2N3O2
Molecular Weight510.47 g/mol
Exact Mass509.16
IUPAC Name4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile
SMILESCC(O)COc1ccc(N2CCN(CCc3ccc(C#N)cc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H29Cl2N3O2/c1-20(34)19-35-25-10-11-27(26(30)16-25)33-15-14-32(13-12-21-2-4-22(17-31)5-3-21)18-28(33)23-6-8-24(29)9-7-23/h2-11,16,20,28,34H,12-15,18-19H2,1H3/t20?,28-/m0/s1
InChIKeyPQUACNIRRDDQPE-GPIXMLASSA-N
XLogP5.73
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-phenylpiperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 25166527
4-[[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-cyanophenyl)piperazin-1-yl]methyl]benzonitrile
CID 71021295
3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 123241161
4-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-1-nitrosoethyl]benzonitrile
CID 90775874
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123226384
(2S)-1-[(3R)-4-[2-chloro-4-[(2R)-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)propan-2-ol
CID 71038931
4-[C-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-N-hydroxycarbonimidoyl]benzonitrile
CID 90787921
(2R)-1-[3-chloro-4-[(2R)-2-phenylpiperazin-1-yl]phenoxy]propan-2-ol
CID 59508776
N-[2-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 25164952
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
potassium;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)piperazin-1-yl]benzonitrile;2-(4-chlorophenyl)ethanol;2-(4-chlorophenyl)ethyl methanesulfonate;N,N-diethylethanamine;methanesulfonyl chloride;iodide
CID 159758478

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile (CID 71021341) is 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile is CC(O)COc1ccc(N2CCN(CCc3ccc(C#N)cc3)C[C@H]2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile?
The InChIKey is PQUACNIRRDDQPE-GPIXMLASSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c1-20(34)19-35-25-10-11-27(26(30)16-25)33-15-14-32(13-12-21-2-4-22(17-31)5-3-21)18-28(33)23-6-8-24(29)9-7-23/h2-11,16,20,28,34H,12-15,18-19H2,1H3/t20?,28-/m0/s1.
What are the key properties of 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile?
4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile has a molecular weight of 510.47 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-4-[2-chloro-4-(2-hydroxypropoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 71021341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).