3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile

C26H24Cl3N3O — CID 123230514

IUPAC3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C26H24Cl3N3O/c1-26(33,20-3-2-4-22(28)14-20)17-31-11-12-32(24-10-5-18(15-30)13-23(24)29)25(16-31)19-6-8-21(27)9-7-19/h2-10,13-14,25,33H,11-12,16-17H2,1H3/t25-,26+/m0/s1
InChIKeyQJGVNSLRMLMELC-IZZNHLLZSA-N
MW500.86 g/mol
LogP6.29
Rot. Bonds5

About 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile (PubChem CID 123230514) has the molecular formula C26H24Cl3N3O and a molecular weight of 500.86 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
PubChem CID123230514
Molecular FormulaC26H24Cl3N3O
Molecular Weight500.86 g/mol
Exact Mass499.10
IUPAC Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
SMILESC[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C26H24Cl3N3O/c1-26(33,20-3-2-4-22(28)14-20)17-31-11-12-32(24-10-5-18(15-30)13-23(24)29)25(16-31)19-6-8-21(27)9-7-19/h2-10,13-14,25,33H,11-12,16-17H2,1H3/t25-,26+/m0/s1
InChIKeyQJGVNSLRMLMELC-IZZNHLLZSA-N
XLogP6.29
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
4-[(2R)-4-[(2S)-2-(2-amino-4-pyridinyl)-2-hydroxypropyl]-2-(4-chlorophenyl)piperazin-1-yl]-3-chlorobenzonitrile
CID 123363283
4-[(2S)-1-[(3R)-4-[2-chloro-4-(methoxymethyl)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123226384
6-[(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]pyridine-3-carbonitrile
CID 123389784
tert-butyl N-[4-[(2S)-1-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]-2-pyridinyl]carbamate
CID 123458848
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(5-fluoro-2-pyridinyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123896933
(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(3,4-difluorophenyl)propan-2-ol
CID 123654344
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2R)-2-hydroxy-2-(4-methoxypyrimidin-2-yl)propyl]piperazin-1-yl]benzonitrile
CID 123450997
3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methyl-3-pyridinyl)propyl]-2-(3-methylphenyl)piperazin-1-yl]benzonitrile
CID 147428125
4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123678697
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123934677
3-chloro-4-[(2R)-4-[(2S)-2-hydroxy-2-(6-methoxy-3-pyridinyl)propyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 123433878

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile (CID 123230514) is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile is C[C@@](O)(CN1CCN(c2ccc(C#N)cc2Cl)[C@H](c2ccc(Cl)cc2)C1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
The InChIKey is QJGVNSLRMLMELC-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H24Cl3N3O/c1-26(33,20-3-2-4-22(28)14-20)17-31-11-12-32(24-10-5-18(15-30)13-23(24)29)25(16-31)19-6-8-21(27)9-7-19/h2-10,13-14,25,33H,11-12,16-17H2,1H3/t25-,26+/m0/s1.
What are the key properties of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile has a molecular weight of 500.86 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 123230514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).