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

C52H44Cl4N8 — CID 157327677

IUPAC3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc([C@@H](C)N2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.[C-]#[N+]c1ccc([C@H](C)N2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/2C26H22Cl2N4/c2*1-18(20-6-10-23(30-2)11-7-20)31-13-14-32(25-12-3-19(16-29)15-24(25)28)26(17-31)21-4-8-22(27)9-5-21/h2*3-12,15,18,26H,13-14,17H2,1H3/t18-,26+;18-,26-/m10/s1
InChIKeyBEXONHKZMCMMBM-JXJLZUFQSA-N
MW922.79 g/mol
LogP14.08
Rot. Bonds8

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

3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile (PubChem CID 157327677) has the molecular formula C52H44Cl4N8 and a molecular weight of 922.79 g/mol. Its IUPAC name is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
PubChem CID157327677
Molecular FormulaC52H44Cl4N8
Molecular Weight922.79 g/mol
Exact Mass920.24
IUPAC Name3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc([C@@H](C)N2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.[C-]#[N+]c1ccc([C@H](C)N2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/2C26H22Cl2N4/c2*1-18(20-6-10-23(30-2)11-7-20)31-13-14-32(25-12-3-19(16-29)15-24(25)28)26(17-31)21-4-8-22(27)9-5-21/h2*3-12,15,18,26H,13-14,17H2,1H3/t18-,26+;18-,26-/m10/s1
InChIKeyBEXONHKZMCMMBM-JXJLZUFQSA-N
XLogP14.08
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.79
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;5-chloro-2-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile
CID 160710106
3-chloro-4-[2-(4-chlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazin-1-yl]benzonitrile
CID 123712747
4-[1-[4-(2-chloro-4-ethynylphenyl)-3-(4-chlorophenyl)piperazin-1-yl]propyl]benzonitrile
CID 89446264
2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(2S)-2-(4-isocyanophenyl)propyl]piperazine
CID 123538536
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-(4-methylpentanoyl)piperazin-1-yl]benzonitrile
CID 59261663
(2R)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-(4-isocyanophenyl)propan-2-ol
CID 123934677
methyl 4-[1-[4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]benzoate
CID 71231331
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(2S)-2-(3-chlorophenyl)-2-hydroxypropyl]piperazin-1-yl]benzonitrile
CID 123230514
4-[(2S)-1-[(3R)-3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropan-2-yl]benzonitrile
CID 123914891
N-[2-[(3R)-4-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)piperazin-1-yl]ethyl]cyclopropanecarboxamide
CID 25164952
(2R)-2-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-[(4S)-7-isocyano-3,4-dihydro-2H-chromen-4-yl]piperazine
CID 59261764
4-[(1S)-1-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-fluorophenyl)piperazin-1-yl]-2-hydroxyethyl]benzonitrile
CID 25165553

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile (CID 157327677) is 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile is [C-]#[N+]c1ccc([C@@H](C)N2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.[C-]#[N+]c1ccc([C@H](C)N2CCN(c3ccc(C#N)cc3Cl)[C@H](c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is BEXONHKZMCMMBM-JXJLZUFQSA-N. The full InChI is InChI=1S/2C26H22Cl2N4/c2*1-18(20-6-10-23(30-2)11-7-20)31-13-14-32(25-12-3-19(16-29)15-24(25)28)26(17-31)21-4-8-22(27)9-5-21/h2*3-12,15,18,26H,13-14,17H2,1H3/t18-,26+;18-,26-/m10/s1.
What are the key properties of 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile?
3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 922.79 g/mol, XLogP of 14.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1S)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile;3-chloro-4-[(2R)-2-(4-chlorophenyl)-4-[(1R)-1-(4-isocyanophenyl)ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 157327677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).